2-N-[3-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-2,4-difluorophenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[2-fluoro-4-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-fluoro-2-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[4-(methylaminomethyl)-2-pyridinyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;N-[[6-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-7H-cyclopenta[c]pyridin-5-yl]methyl]acetamide

C99H115F4N33O5 — CID 167564215

IUPAC2-N-[3-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-2,4-difluorophenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[2-fluoro-4-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-fluoro-2-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[4-(methylaminomethyl)-2-pyridinyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;N-[[6-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-7H-cyclopenta[c]pyridin-5-yl]methyl]acetamide
SMILESCNCc1ccnc(-c2cc(Nc3nc(C)cc(NC)n3)ccc2OC)c1.CNCc1cnn(-c2c(F)ccc(Nc3nc(C)cc(NC)n3)c2OC)c1.CNCc1cnn(-c2c(OC)ccc(Nc3nc(C)cc(NC)n3)c2F)c1.CNc1cc(C)nc(Nc2ccc(F)c(-n3cc(CN4CCC4)cn3)c2F)n1.CNc1cc(C)nc(Nc2ccc(OC)c(C3=C(CNC(C)=O)c4ccncc4C3)c2)n1
InChIInChI=1S/C24H26N6O2.C20H24N6O.C19H21F2N7.2C18H22FN7O/c1-14-9-23(25-3)30-24(28-14)29-17-5-6-22(32-4)20(11-17)19-10-16-12-26-8-7-18(16)21(19)13-27-15(2)31;1-13-9-19(22-3)26-20(24-13)25-15-5-6-18(27-4)16(11-15)17-10-14(12-21-2)7-8-23-17;1-12-8-16(22-2)26-19(24-12)25-15-5-4-14(20)18(17(15)21)28-11-13(9-23-28)10-27-6-3-7-27;1-11-7-15(21-3)25-18(23-11)24-13-5-6-14(27-4)17(16(13)19)26-10-12(8-20-2)9-22-26;1-11-7-15(21-3)25-18(23-11)24-14-6-5-13(19)16(17(14)27-4)26-10-12(8-20-2)9-22-26/h5-9,11-12H,10,13H2,1-4H3,(H,27,31)(H2,25,28,29,30);5-11,21H,12H2,1-4H3,(H2,22,24,25,26);4-5,8-9,11H,3,6-7,10H2,1-2H3,(H2,22,24,25,26);2*5-7,9-10,20H,8H2,1-4H3,(H2,21,23,24,25)
InChIKeyFBISSZQILMPUSF-UHFFFAOYSA-N
MW1923.23 g/mol
LogP15.42
Rot. Bonds34

About 2-N-[3-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-2,4-difluorophenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[2-fluoro-4-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-fluoro-2-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[4-(methylaminomethyl)-2-pyridinyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;N-[[6-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-7H-cyclopenta[c]pyridin-5-yl]methyl]acetamide

2-N-[3-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-2,4-difluorophenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[2-fluoro-4-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-fluoro-2-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[4-(methylaminomethyl)-2-pyridinyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;N-[[6-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-7H-cyclopenta[c]pyridin-5-yl]methyl]acetamide (PubChem CID 167564215) has the molecular formula C99H115F4N33O5 and a molecular weight of 1923.23 g/mol. Its IUPAC name is 2-N-[3-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-2,4-difluorophenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[2-fluoro-4-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-fluoro-2-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[4-(methylaminomethyl)-2-pyridinyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;N-[[6-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-7H-cyclopenta[c]pyridin-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-N-[3-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-2,4-difluorophenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[2-fluoro-4-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-fluoro-2-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[4-(methylaminomethyl)-2-pyridinyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;N-[[6-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-7H-cyclopenta[c]pyridin-5-yl]methyl]acetamide
PubChem CID167564215
Molecular FormulaC99H115F4N33O5
Molecular Weight1923.23 g/mol
Exact Mass1921.97
IUPAC Name2-N-[3-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-2,4-difluorophenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[2-fluoro-4-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-fluoro-2-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[4-(methylaminomethyl)-2-pyridinyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;N-[[6-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-7H-cyclopenta[c]pyridin-5-yl]methyl]acetamide
SMILESCNCc1ccnc(-c2cc(Nc3nc(C)cc(NC)n3)ccc2OC)c1.CNCc1cnn(-c2c(F)ccc(Nc3nc(C)cc(NC)n3)c2OC)c1.CNCc1cnn(-c2c(OC)ccc(Nc3nc(C)cc(NC)n3)c2F)c1.CNc1cc(C)nc(Nc2ccc(F)c(-n3cc(CN4CCC4)cn3)c2F)n1.CNc1cc(C)nc(Nc2ccc(OC)c(C3=C(CNC(C)=O)c4ccncc4C3)c2)n1
InChIInChI=1S/C24H26N6O2.C20H24N6O.C19H21F2N7.2C18H22FN7O/c1-14-9-23(25-3)30-24(28-14)29-17-5-6-22(32-4)20(11-17)19-10-16-12-26-8-7-18(16)21(19)13-27-15(2)31;1-13-9-19(22-3)26-20(24-13)25-15-5-6-18(27-4)16(11-15)17-10-14(12-21-2)7-8-23-17;1-12-8-16(22-2)26-19(24-12)25-15-5-4-14(20)18(17(15)21)28-11-13(9-23-28)10-27-6-3-7-27;1-11-7-15(21-3)25-18(23-11)24-13-5-6-14(27-4)17(16(13)19)26-10-12(8-20-2)9-22-26;1-11-7-15(21-3)25-18(23-11)24-14-6-5-13(19)16(17(14)27-4)26-10-12(8-20-2)9-22-26/h5-9,11-12H,10,13H2,1-4H3,(H,27,31)(H2,25,28,29,30);5-11,21H,12H2,1-4H3,(H2,22,24,25,26);4-5,8-9,11H,3,6-7,10H2,1-2H3,(H2,22,24,25,26);2*5-7,9-10,20H,8H2,1-4H3,(H2,21,23,24,25)
InChIKeyFBISSZQILMPUSF-UHFFFAOYSA-N
XLogP15.42
TPSA433.79 Ų
H-Bond Donors14
H-Bond Acceptors37
Rotatable Bonds34
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001923.23
LogP ≤ 515.42
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1037

Analyze 2-N-[3-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-2,4-difluorophenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[2-fluoro-4-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-fluoro-2-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[4-(methylaminomethyl)-2-pyridinyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;N-[[6-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-7H-cyclopenta[c]pyridin-5-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-2,4-difluorophenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[2-fluoro-4-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-fluoro-2-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[4-(methylaminomethyl)-2-pyridinyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;N-[[6-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-7H-cyclopenta[c]pyridin-5-yl]methyl]acetamide?
The IUPAC name of 2-N-[3-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-2,4-difluorophenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[2-fluoro-4-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-fluoro-2-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[4-(methylaminomethyl)-2-pyridinyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;N-[[6-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-7H-cyclopenta[c]pyridin-5-yl]methyl]acetamide (CID 167564215) is 2-N-[3-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-2,4-difluorophenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[2-fluoro-4-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-fluoro-2-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[4-(methylaminomethyl)-2-pyridinyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;N-[[6-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-7H-cyclopenta[c]pyridin-5-yl]methyl]acetamide.
What is the SMILES notation for 2-N-[3-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-2,4-difluorophenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[2-fluoro-4-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-fluoro-2-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[4-(methylaminomethyl)-2-pyridinyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;N-[[6-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-7H-cyclopenta[c]pyridin-5-yl]methyl]acetamide?
The canonical SMILES for 2-N-[3-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-2,4-difluorophenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[2-fluoro-4-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-fluoro-2-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[4-(methylaminomethyl)-2-pyridinyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;N-[[6-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-7H-cyclopenta[c]pyridin-5-yl]methyl]acetamide is CNCc1ccnc(-c2cc(Nc3nc(C)cc(NC)n3)ccc2OC)c1.CNCc1cnn(-c2c(F)ccc(Nc3nc(C)cc(NC)n3)c2OC)c1.CNCc1cnn(-c2c(OC)ccc(Nc3nc(C)cc(NC)n3)c2F)c1.CNc1cc(C)nc(Nc2ccc(F)c(-n3cc(CN4CCC4)cn3)c2F)n1.CNc1cc(C)nc(Nc2ccc(OC)c(C3=C(CNC(C)=O)c4ccncc4C3)c2)n1.
What is the InChIKey of 2-N-[3-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-2,4-difluorophenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[2-fluoro-4-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-fluoro-2-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[4-(methylaminomethyl)-2-pyridinyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;N-[[6-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-7H-cyclopenta[c]pyridin-5-yl]methyl]acetamide?
The InChIKey is FBISSZQILMPUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2.C20H24N6O.C19H21F2N7.2C18H22FN7O/c1-14-9-23(25-3)30-24(28-14)29-17-5-6-22(32-4)20(11-17)19-10-16-12-26-8-7-18(16)21(19)13-27-15(2)31;1-13-9-19(22-3)26-20(24-13)25-15-5-6-18(27-4)16(11-15)17-10-14(12-21-2)7-8-23-17;1-12-8-16(22-2)26-19(24-12)25-15-5-4-14(20)18(17(15)21)28-11-13(9-23-28)10-27-6-3-7-27;1-11-7-15(21-3)25-18(23-11)24-13-5-6-14(27-4)17(16(13)19)26-10-12(8-20-2)9-22-26;1-11-7-15(21-3)25-18(23-11)24-14-6-5-13(19)16(17(14)27-4)26-10-12(8-20-2)9-22-26/h5-9,11-12H,10,13H2,1-4H3,(H,27,31)(H2,25,28,29,30);5-11,21H,12H2,1-4H3,(H2,22,24,25,26);4-5,8-9,11H,3,6-7,10H2,1-2H3,(H2,22,24,25,26);2*5-7,9-10,20H,8H2,1-4H3,(H2,21,23,24,25).
What are the key properties of 2-N-[3-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-2,4-difluorophenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[2-fluoro-4-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-fluoro-2-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[4-(methylaminomethyl)-2-pyridinyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;N-[[6-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-7H-cyclopenta[c]pyridin-5-yl]methyl]acetamide?
2-N-[3-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-2,4-difluorophenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[2-fluoro-4-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-fluoro-2-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[4-(methylaminomethyl)-2-pyridinyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;N-[[6-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-7H-cyclopenta[c]pyridin-5-yl]methyl]acetamide has a molecular weight of 1923.23 g/mol, XLogP of 15.42, 34 rotatable bonds, 14 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-2,4-difluorophenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[2-fluoro-4-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-fluoro-2-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[4-(methylaminomethyl)-2-pyridinyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;N-[[6-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-7H-cyclopenta[c]pyridin-5-yl]methyl]acetamide is sourced from PubChem (CID 167564215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).