N-[4-[(3S)-3-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[(3S)-1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-3-yl]-3-isocyano-N-methylpropanamide;7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonane;4-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]butan-1-ol;2-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanol;3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol;N-[3-fluoro-4-[(3S)-3-[methyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

C189H249F7N46O5 — CID 167707087

IUPACN-[4-[(3S)-3-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[(3S)-1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-3-yl]-3-isocyano-N-methylpropanamide;7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonane;4-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]butan-1-ol;2-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanol;3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol;N-[3-fluoro-4-[(3S)-3-[methyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCCN(C)[C@H]1CCCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)C1.CCOCCN(C)[C@H]1CCCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)C1.Cc1cnc(Cc2ccc(N3CCC4(CC3)CN(CCCCO)C4)c(F)c2)nc1-c1cnn(C(C)C)c1.Cc1cnc(Cc2ccc(N3CCC4(CC3)CN(CCCO)C4)c(F)c2)nc1-c1cnn(C(C)C)c1.Cc1cnc(Cc2ccc(N3CCC4(CC3)CN(CCO)C4)c(F)c2)nc1-c1cnn(C(C)C)c1.Cc1cnc(Cc2ccc(N3CCC4(CC3)CNC4)c(F)c2)nc1-c1cnn(C(C)C)c1.[C-]#[N+]CCC(=O)N(C)[C@H]1CCCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)C1
InChIInChI=1S/C29H39FN6O.C28H37FN6O.C27H33FN8O.C27H38FN7O.C27H35FN6O.C26H36FN7.C25H31FN6/c1-21(2)36-18-24(17-32-36)28-22(3)16-31-27(33-28)15-23-6-7-26(25(30)14-23)35-11-8-29(9-12-35)19-34(20-29)10-4-5-13-37;1-20(2)35-17-23(16-31-35)27-21(3)15-30-26(32-27)14-22-5-6-25(24(29)13-22)34-10-7-28(8-11-34)18-33(19-28)9-4-12-36;1-18(2)36-16-20(15-31-36)26-19(3)14-30-27(33-26)32-21-8-9-24(23(28)13-21)35-12-6-7-22(17-35)34(5)25(37)10-11-29-4;1-6-36-13-12-33(5)23-8-7-11-34(18-23)25-10-9-22(14-24(25)28)31-27-29-15-20(4)26(32-27)21-16-30-35(17-21)19(2)3;1-19(2)34-16-22(15-30-34)26-20(3)14-29-25(31-26)13-21-4-5-24(23(28)12-21)33-8-6-27(7-9-33)17-32(18-27)10-11-35;1-6-11-32(5)22-8-7-12-33(17-22)24-10-9-21(13-23(24)27)30-26-28-14-19(4)25(31-26)20-15-29-34(16-20)18(2)3;1-17(2)32-14-20(13-29-32)24-18(3)12-28-23(30-24)11-19-4-5-22(21(26)10-19)31-8-6-25(7-9-31)15-27-16-25/h6-7,14,16-18,21,37H,4-5,8-13,15,19-20H2,1-3H3;5-6,13,15-17,20,36H,4,7-12,14,18-19H2,1-3H3;8-9,13-16,18,22H,6-7,10-12,17H2,1-3,5H3,(H,30,32,33);9-10,14-17,19,23H,6-8,11-13,18H2,1-5H3,(H,29,31,32);4-5,12,14-16,19,35H,6-11,13,17-18H2,1-3H3;9-10,13-16,18,22H,6-8,11-12,17H2,1-5H3,(H,28,30,31);4-5,10,12-14,17,27H,6-9,11,15-16H2,1-3H3/t;;22-;23-;;22-;/m..00.0./s1
InChIKeyZGGDJLZUDMEJQT-ZOMSBYMKSA-N
MW3378.37 g/mol
LogP32.20
Rot. Bonds55

About N-[4-[(3S)-3-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[(3S)-1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-3-yl]-3-isocyano-N-methylpropanamide;7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonane;4-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]butan-1-ol;2-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanol;3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol;N-[3-fluoro-4-[(3S)-3-[methyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

N-[4-[(3S)-3-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[(3S)-1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-3-yl]-3-isocyano-N-methylpropanamide;7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonane;4-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]butan-1-ol;2-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanol;3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol;N-[3-fluoro-4-[(3S)-3-[methyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 167707087) has the molecular formula C189H249F7N46O5 and a molecular weight of 3378.37 g/mol. Its IUPAC name is N-[4-[(3S)-3-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[(3S)-1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-3-yl]-3-isocyano-N-methylpropanamide;7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonane;4-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]butan-1-ol;2-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanol;3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol;N-[3-fluoro-4-[(3S)-3-[methyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[(3S)-3-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[(3S)-1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-3-yl]-3-isocyano-N-methylpropanamide;7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonane;4-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]butan-1-ol;2-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanol;3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol;N-[3-fluoro-4-[(3S)-3-[methyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID167707087
Molecular FormulaC189H249F7N46O5
Molecular Weight3378.37 g/mol
Exact Mass3376.05
IUPAC NameN-[4-[(3S)-3-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[(3S)-1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-3-yl]-3-isocyano-N-methylpropanamide;7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonane;4-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]butan-1-ol;2-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanol;3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol;N-[3-fluoro-4-[(3S)-3-[methyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCCN(C)[C@H]1CCCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)C1.CCOCCN(C)[C@H]1CCCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)C1.Cc1cnc(Cc2ccc(N3CCC4(CC3)CN(CCCCO)C4)c(F)c2)nc1-c1cnn(C(C)C)c1.Cc1cnc(Cc2ccc(N3CCC4(CC3)CN(CCCO)C4)c(F)c2)nc1-c1cnn(C(C)C)c1.Cc1cnc(Cc2ccc(N3CCC4(CC3)CN(CCO)C4)c(F)c2)nc1-c1cnn(C(C)C)c1.Cc1cnc(Cc2ccc(N3CCC4(CC3)CNC4)c(F)c2)nc1-c1cnn(C(C)C)c1.[C-]#[N+]CCC(=O)N(C)[C@H]1CCCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)C1
InChIInChI=1S/C29H39FN6O.C28H37FN6O.C27H33FN8O.C27H38FN7O.C27H35FN6O.C26H36FN7.C25H31FN6/c1-21(2)36-18-24(17-32-36)28-22(3)16-31-27(33-28)15-23-6-7-26(25(30)14-23)35-11-8-29(9-12-35)19-34(20-29)10-4-5-13-37;1-20(2)35-17-23(16-31-35)27-21(3)15-30-26(32-27)14-22-5-6-25(24(29)13-22)34-10-7-28(8-11-34)18-33(19-28)9-4-12-36;1-18(2)36-16-20(15-31-36)26-19(3)14-30-27(33-26)32-21-8-9-24(23(28)13-21)35-12-6-7-22(17-35)34(5)25(37)10-11-29-4;1-6-36-13-12-33(5)23-8-7-11-34(18-23)25-10-9-22(14-24(25)28)31-27-29-15-20(4)26(32-27)21-16-30-35(17-21)19(2)3;1-19(2)34-16-22(15-30-34)26-20(3)14-29-25(31-26)13-21-4-5-24(23(28)12-21)33-8-6-27(7-9-33)17-32(18-27)10-11-35;1-6-11-32(5)22-8-7-12-33(17-22)24-10-9-21(13-23(24)27)30-26-28-14-19(4)25(31-26)20-15-29-34(16-20)18(2)3;1-17(2)32-14-20(13-29-32)24-18(3)12-28-23(30-24)11-19-4-5-22(21(26)10-19)31-8-6-25(7-9-31)15-27-16-25/h6-7,14,16-18,21,37H,4-5,8-13,15,19-20H2,1-3H3;5-6,13,15-17,20,36H,4,7-12,14,18-19H2,1-3H3;8-9,13-16,18,22H,6-7,10-12,17H2,1-3,5H3,(H,30,32,33);9-10,14-17,19,23H,6-8,11-13,18H2,1-5H3,(H,29,31,32);4-5,12,14-16,19,35H,6-11,13,17-18H2,1-3H3;9-10,13-16,18,22H,6-8,11-12,17H2,1-5H3,(H,28,30,31);4-5,10,12-14,17,27H,6-9,11,15-16H2,1-3H3/t;;22-;23-;;22-;/m..00.0./s1
InChIKeyZGGDJLZUDMEJQT-ZOMSBYMKSA-N
XLogP32.20
TPSA486.79 Ų
H-Bond Donors7
H-Bond Acceptors49
Rotatable Bonds55
Heavy Atoms247
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003378.37
LogP ≤ 532.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[4-[(3S)-3-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[(3S)-1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-3-yl]-3-isocyano-N-methylpropanamide;7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonane;4-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]butan-1-ol;2-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanol;3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol;N-[3-fluoro-4-[(3S)-3-[methyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[(3S)-1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-3-yl]-3-isocyano-N-methylpropanamide;7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonane;4-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]butan-1-ol;2-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanol;3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol;N-[3-fluoro-4-[(3S)-3-[methyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-[(3S)-3-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[(3S)-1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-3-yl]-3-isocyano-N-methylpropanamide;7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonane;4-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]butan-1-ol;2-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanol;3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol;N-[3-fluoro-4-[(3S)-3-[methyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (CID 167707087) is N-[4-[(3S)-3-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[(3S)-1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-3-yl]-3-isocyano-N-methylpropanamide;7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonane;4-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]butan-1-ol;2-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanol;3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol;N-[3-fluoro-4-[(3S)-3-[methyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-[(3S)-3-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[(3S)-1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-3-yl]-3-isocyano-N-methylpropanamide;7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonane;4-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]butan-1-ol;2-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanol;3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol;N-[3-fluoro-4-[(3S)-3-[methyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-[(3S)-3-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[(3S)-1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-3-yl]-3-isocyano-N-methylpropanamide;7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonane;4-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]butan-1-ol;2-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanol;3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol;N-[3-fluoro-4-[(3S)-3-[methyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is CCCN(C)[C@H]1CCCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)C1.CCOCCN(C)[C@H]1CCCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)C1.Cc1cnc(Cc2ccc(N3CCC4(CC3)CN(CCCCO)C4)c(F)c2)nc1-c1cnn(C(C)C)c1.Cc1cnc(Cc2ccc(N3CCC4(CC3)CN(CCCO)C4)c(F)c2)nc1-c1cnn(C(C)C)c1.Cc1cnc(Cc2ccc(N3CCC4(CC3)CN(CCO)C4)c(F)c2)nc1-c1cnn(C(C)C)c1.Cc1cnc(Cc2ccc(N3CCC4(CC3)CNC4)c(F)c2)nc1-c1cnn(C(C)C)c1.[C-]#[N+]CCC(=O)N(C)[C@H]1CCCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)C1.
What is the InChIKey of N-[4-[(3S)-3-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[(3S)-1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-3-yl]-3-isocyano-N-methylpropanamide;7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonane;4-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]butan-1-ol;2-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanol;3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol;N-[3-fluoro-4-[(3S)-3-[methyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is ZGGDJLZUDMEJQT-ZOMSBYMKSA-N. The full InChI is InChI=1S/C29H39FN6O.C28H37FN6O.C27H33FN8O.C27H38FN7O.C27H35FN6O.C26H36FN7.C25H31FN6/c1-21(2)36-18-24(17-32-36)28-22(3)16-31-27(33-28)15-23-6-7-26(25(30)14-23)35-11-8-29(9-12-35)19-34(20-29)10-4-5-13-37;1-20(2)35-17-23(16-31-35)27-21(3)15-30-26(32-27)14-22-5-6-25(24(29)13-22)34-10-7-28(8-11-34)18-33(19-28)9-4-12-36;1-18(2)36-16-20(15-31-36)26-19(3)14-30-27(33-26)32-21-8-9-24(23(28)13-21)35-12-6-7-22(17-35)34(5)25(37)10-11-29-4;1-6-36-13-12-33(5)23-8-7-11-34(18-23)25-10-9-22(14-24(25)28)31-27-29-15-20(4)26(32-27)21-16-30-35(17-21)19(2)3;1-19(2)34-16-22(15-30-34)26-20(3)14-29-25(31-26)13-21-4-5-24(23(28)12-21)33-8-6-27(7-9-33)17-32(18-27)10-11-35;1-6-11-32(5)22-8-7-12-33(17-22)24-10-9-21(13-23(24)27)30-26-28-14-19(4)25(31-26)20-15-29-34(16-20)18(2)3;1-17(2)32-14-20(13-29-32)24-18(3)12-28-23(30-24)11-19-4-5-22(21(26)10-19)31-8-6-25(7-9-31)15-27-16-25/h6-7,14,16-18,21,37H,4-5,8-13,15,19-20H2,1-3H3;5-6,13,15-17,20,36H,4,7-12,14,18-19H2,1-3H3;8-9,13-16,18,22H,6-7,10-12,17H2,1-3,5H3,(H,30,32,33);9-10,14-17,19,23H,6-8,11-13,18H2,1-5H3,(H,29,31,32);4-5,12,14-16,19,35H,6-11,13,17-18H2,1-3H3;9-10,13-16,18,22H,6-8,11-12,17H2,1-5H3,(H,28,30,31);4-5,10,12-14,17,27H,6-9,11,15-16H2,1-3H3/t;;22-;23-;;22-;/m..00.0./s1.
What are the key properties of N-[4-[(3S)-3-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[(3S)-1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-3-yl]-3-isocyano-N-methylpropanamide;7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonane;4-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]butan-1-ol;2-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanol;3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol;N-[3-fluoro-4-[(3S)-3-[methyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
N-[4-[(3S)-3-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[(3S)-1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-3-yl]-3-isocyano-N-methylpropanamide;7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonane;4-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]butan-1-ol;2-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanol;3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol;N-[3-fluoro-4-[(3S)-3-[methyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 3378.37 g/mol, XLogP of 32.20, 55 rotatable bonds, 7 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[(3S)-1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-3-yl]-3-isocyano-N-methylpropanamide;7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonane;4-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]butan-1-ol;2-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanol;3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol;N-[3-fluoro-4-[(3S)-3-[methyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 167707087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).