1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol

C111H133Cl2F7N40O5 — CID 157078320

IUPAC1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESC[C@@H]1CC[C@H](c2nc3c4cc(F)c(Cl)cc4nc(N)n3n2)CN1c1cnn(CC(C)(C)O)c1.C[C@@H]1CC[C@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CN1c1cnn(CC(C)(C)O)c1.C[C@H]1CC[C@@H](c2nc3c4cc(F)c(Cl)cc4nc(N)n3n2)CN1c1cnn(CC(C)(C)O)c1.C[C@H]1CC[C@@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CN1c1cnn(CC(C)(C)O)c1.Cc1cc2nc(N)n3nc([C@@H]4CC[C@H](C)N(c5cnn(CC(C)(C)O)c5)C4)nc3c2cc1F
InChIInChI=1S/C23H29FN8O.2C22H26ClFN8O.2C22H26F2N8O/c1-13-7-19-17(8-18(13)24)21-28-20(29-32(21)22(25)27-19)15-6-5-14(2)31(10-15)16-9-26-30(11-16)12-23(3,4)33;2*1-12-4-5-13(9-31(12)14-8-26-30(10-14)11-22(2,3)33)19-28-20-15-6-17(24)16(23)7-18(15)27-21(25)32(20)29-19;2*1-12-4-5-13(9-31(12)15-8-26-30(10-15)11-22(2,3)33)19-28-20-16-6-14(23)7-17(24)18(16)27-21(25)32(20)29-19/h7-9,11,14-15,33H,5-6,10,12H2,1-4H3,(H2,25,27);4*6-8,10,12-13,33H,4-5,9,11H2,1-3H3,(H2,25,27)/t14-,15+;4*12-,13+/m01010/s1
InChIKeyADFULLBDCUMENG-RMJCFJEBSA-N
MW2311.45 g/mol
LogP15.59
Rot. Bonds20

About 1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 157078320) has the molecular formula C111H133Cl2F7N40O5 and a molecular weight of 2311.45 g/mol. Its IUPAC name is 1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID157078320
Molecular FormulaC111H133Cl2F7N40O5
Molecular Weight2311.45 g/mol
Exact Mass2309.06
IUPAC Name1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESC[C@@H]1CC[C@H](c2nc3c4cc(F)c(Cl)cc4nc(N)n3n2)CN1c1cnn(CC(C)(C)O)c1.C[C@@H]1CC[C@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CN1c1cnn(CC(C)(C)O)c1.C[C@H]1CC[C@@H](c2nc3c4cc(F)c(Cl)cc4nc(N)n3n2)CN1c1cnn(CC(C)(C)O)c1.C[C@H]1CC[C@@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CN1c1cnn(CC(C)(C)O)c1.Cc1cc2nc(N)n3nc([C@@H]4CC[C@H](C)N(c5cnn(CC(C)(C)O)c5)C4)nc3c2cc1F
InChIInChI=1S/C23H29FN8O.2C22H26ClFN8O.2C22H26F2N8O/c1-13-7-19-17(8-18(13)24)21-28-20(29-32(21)22(25)27-19)15-6-5-14(2)31(10-15)16-9-26-30(11-16)12-23(3,4)33;2*1-12-4-5-13(9-31(12)14-8-26-30(10-14)11-22(2,3)33)19-28-20-15-6-17(24)16(23)7-18(15)27-21(25)32(20)29-19;2*1-12-4-5-13(9-31(12)15-8-26-30(10-15)11-22(2,3)33)19-28-20-16-6-14(23)7-17(24)18(16)27-21(25)32(20)29-19/h7-9,11,14-15,33H,5-6,10,12H2,1-4H3,(H2,25,27);4*6-8,10,12-13,33H,4-5,9,11H2,1-3H3,(H2,25,27)/t14-,15+;4*12-,13+/m01010/s1
InChIKeyADFULLBDCUMENG-RMJCFJEBSA-N
XLogP15.59
TPSA551.95 Ų
H-Bond Donors10
H-Bond Acceptors45
Rotatable Bonds20
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002311.45
LogP ≤ 515.59
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1045

Analyze 1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11312719, Example 110
CID 146650714
1-[4-[5-(5-Amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 153600850
1-[4-[(2R,5S)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 156262682
[(2R)-4-[3-chloro-7-(difluoromethyl)quinolin-4-yl]-2-methylpiperidin-1-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[(3S,4S)-1-(7-chloro-2-methylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[(2R)-4-[7-(difluoromethyl)-3-fluoroquinolin-4-yl]-2-methylpiperidin-1-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[(3S,4S)-1-(7,8-difluoro-2-methylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 157051419
1-[3-Chloro-4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol;tris(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol);1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]-3-methylpyrazol-1-yl]-2-methylpropan-2-ol
CID 157148166
6-[2-(5-Chloro-2,4-difluorophenyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]indazol-1-yl]acetamide;2-[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-1-yl]acetamide;2-[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-2-yl]acetamide;2-[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-1-yl]acetamide
CID 157167414
6-[2-(5-Chloro-2,4-difluorophenyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]indazol-1-yl]acetamide;2-[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-1-yl]acetamide;2-[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-2-yl]acetamide;2-[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-1-yl]acetamide;6-[2-(2-fluoro-5-methylphenyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 157240693
1-[3-Chloro-4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol;tetrakis(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol)
CID 157327337
1-[4-[[4-[3-[(7-Chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 157370672
4-amino-6-[[(1S)-1-(3-chloro-6-cyclopenta-1,4-dien-1-ylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(3-chloro-6-quinolin-7-ylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidine-5-carbonitrile;4-N-[(1S)-1-[3-chloro-6-(4-chloro-3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(3,4-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(3-methylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine
CID 157669222
N-[(1R,3S)-3-[[2-(5-chloro-1-methylindazol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]piperidine-1-carboxamide;N-[(1R,3S)-3-[[2-(5-chloro-1-methylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(2R)-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide;bis((3S)-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide);(3R)-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide
CID 158366003
Tris(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]pyrazol-1-yl]-2-methylpropan-2-ol);1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 158369126

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol (CID 157078320) is 1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol is C[C@@H]1CC[C@H](c2nc3c4cc(F)c(Cl)cc4nc(N)n3n2)CN1c1cnn(CC(C)(C)O)c1.C[C@@H]1CC[C@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CN1c1cnn(CC(C)(C)O)c1.C[C@H]1CC[C@@H](c2nc3c4cc(F)c(Cl)cc4nc(N)n3n2)CN1c1cnn(CC(C)(C)O)c1.C[C@H]1CC[C@@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CN1c1cnn(CC(C)(C)O)c1.Cc1cc2nc(N)n3nc([C@@H]4CC[C@H](C)N(c5cnn(CC(C)(C)O)c5)C4)nc3c2cc1F.
What is the InChIKey of 1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is ADFULLBDCUMENG-RMJCFJEBSA-N. The full InChI is InChI=1S/C23H29FN8O.2C22H26ClFN8O.2C22H26F2N8O/c1-13-7-19-17(8-18(13)24)21-28-20(29-32(21)22(25)27-19)15-6-5-14(2)31(10-15)16-9-26-30(11-16)12-23(3,4)33;2*1-12-4-5-13(9-31(12)14-8-26-30(10-14)11-22(2,3)33)19-28-20-15-6-17(24)16(23)7-18(15)27-21(25)32(20)29-19;2*1-12-4-5-13(9-31(12)15-8-26-30(10-15)11-22(2,3)33)19-28-20-16-6-14(23)7-17(24)18(16)27-21(25)32(20)29-19/h7-9,11,14-15,33H,5-6,10,12H2,1-4H3,(H2,25,27);4*6-8,10,12-13,33H,4-5,9,11H2,1-3H3,(H2,25,27)/t14-,15+;4*12-,13+/m01010/s1.
What are the key properties of 1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 2311.45 g/mol, XLogP of 15.59, 20 rotatable bonds, 10 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2R,5S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 157078320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).