2-[(3S)-3-[3-(2-chloro-4-pyridinyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-(3-furo[3,2-c]pyridin-2-yl-1H-indazol-5-yl)-1-[(3S)-3-methoxy-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-3-yl]ethanone;1-[(1S,4S)-5-[4-(5-methylpyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone

C103H96ClN25O7S — CID 159643501

About 2-[(3S)-3-[3-(2-chloro-4-pyridinyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-(3-furo[3,2-c]pyridin-2-yl-1H-indazol-5-yl)-1-[(3S)-3-methoxy-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-3-yl]ethanone;1-[(1S,4S)-5-[4-(5-methylpyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone

2-[(3S)-3-[3-(2-chloro-4-pyridinyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-(3-furo[3,2-c]pyridin-2-yl-1H-indazol-5-yl)-1-[(3S)-3-methoxy-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-3-yl]ethanone;1-[(1S,4S)-5-[4-(5-methylpyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone (PubChem CID 159643501) has the molecular formula C103H96ClN25O7S and a molecular weight of 1863.59 g/mol. Its IUPAC name is 2-[(3S)-3-[3-(2-chloro-4-pyridinyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-(3-furo[3,2-c]pyridin-2-yl-1H-indazol-5-yl)-1-[(3S)-3-methoxy-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-3-yl]ethanone;1-[(1S,4S)-5-[4-(5-methylpyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(3S)-3-[3-(2-chloro-4-pyridinyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-(3-furo[3,2-c]pyridin-2-yl-1H-indazol-5-yl)-1-[(3S)-3-methoxy-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-3-yl]ethanone;1-[(1S,4S)-5-[4-(5-methylpyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone
• PubChem CID: 159643501
• Molecular Formula: C103H96ClN25O7S
• Molecular Weight: 1863.59 g/mol
• Exact Mass: 1861.73
• IUPAC Name: 2-[(3S)-3-[3-(2-chloro-4-pyridinyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-(3-furo[3,2-c]pyridin-2-yl-1H-indazol-5-yl)-1-[(3S)-3-methoxy-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-3-yl]ethanone;1-[(1S,4S)-5-[4-(5-methylpyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone
• SMILES: CO[C@@]1(C(=O)Cc2ccc3[nH]nc(-c4cc5cnccc5o4)c3c2)CCN(CC(=O)N2CC=C(c3nccs3)CC2)C1.CO[C@@]1(c2ncc3cc4[nH]nc(-c5ccnc(Cl)c5)c4cc3n2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1.Cc1cnc(-c2ccc(N3C[C@@H]4C[C@H]3CN4C(=O)CN3CC[C@@H](c4ncc5cc6[nH]nc(-c7ccncc7)c6cc5n4)C3)cc2)nc1
• InChI: InChI=1S/C36H32ClN9O2.C36H34N10O.C31H30N6O4S/c1-48-36(35-41-20-27-17-30-28(19-29(27)42-35)33(44-43-30)26-7-13-38-31(37)18-26)10-16-45(22-36)21-32(47)46-14-8-24(9-15-46)23-3-5-25(6-4-23)34-39-11-2-12-40-34;1-22-15-38-35(39-16-22)24-2-4-27(5-3-24)45-19-29-13-28(45)20-46(29)33(47)21-44-11-8-25(18-44)36-40-17-26-12-32-30(14-31(26)41-36)34(43-42-32)23-6-9-37-10-7-23;1-40-31(7-12-36(19-31)18-28(39)37-10-5-21(6-11-37)30-33-9-13-42-30)27(38)15-20-2-3-24-23(14-20)29(35-34-24)26-16-22-17-32-8-4-25(22)41-26/h2-8,11-13,17-20H,9-10,14-16,21-22H2,1H3,(H,43,44);2-7,9-10,12,14-17,25,28-29H,8,11,13,18-21H2,1H3,(H,42,43);2-5,8-9,13-14,16-17H,6-7,10-12,15,18-19H2,1H3,(H,34,35)/t36-;25-,28+,29+;31-/m010/s1
• InChIKey: MQQVXRRKBLNQGN-PSPRZMENSA-N
• XLogP: 14.50
• TPSA: 363.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1863.59
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[3-(2-chloro-4-pyridinyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-(3-furo[3,2-c]pyridin-2-yl-1H-indazol-5-yl)-1-[(3S)-3-methoxy-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-3-yl]ethanone;1-[(1S,4S)-5-[4-(5-methylpyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[(3S)-3-[3-(2-chloro-4-pyridinyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-(3-furo[3,2-c]pyridin-2-yl-1H-indazol-5-yl)-1-[(3S)-3-methoxy-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-3-yl]ethanone;1-[(1S,4S)-5-[4-(5-methylpyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone (CID 159643501) is 2-[(3S)-3-[3-(2-chloro-4-pyridinyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-(3-furo[3,2-c]pyridin-2-yl-1H-indazol-5-yl)-1-[(3S)-3-methoxy-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-3-yl]ethanone;1-[(1S,4S)-5-[4-(5-methylpyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[(3S)-3-[3-(2-chloro-4-pyridinyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-(3-furo[3,2-c]pyridin-2-yl-1H-indazol-5-yl)-1-[(3S)-3-methoxy-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-3-yl]ethanone;1-[(1S,4S)-5-[4-(5-methylpyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[(3S)-3-[3-(2-chloro-4-pyridinyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-(3-furo[3,2-c]pyridin-2-yl-1H-indazol-5-yl)-1-[(3S)-3-methoxy-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-3-yl]ethanone;1-[(1S,4S)-5-[4-(5-methylpyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone is CO[C@@]1(C(=O)Cc2ccc3[nH]nc(-c4cc5cnccc5o4)c3c2)CCN(CC(=O)N2CC=C(c3nccs3)CC2)C1.CO[C@@]1(c2ncc3cc4[nH]nc(-c5ccnc(Cl)c5)c4cc3n2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1.Cc1cnc(-c2ccc(N3C[C@@H]4C[C@H]3CN4C(=O)CN3CC[C@@H](c4ncc5cc6[nH]nc(-c7ccncc7)c6cc5n4)C3)cc2)nc1.

What is the InChIKey of 2-[(3S)-3-[3-(2-chloro-4-pyridinyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-(3-furo[3,2-c]pyridin-2-yl-1H-indazol-5-yl)-1-[(3S)-3-methoxy-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-3-yl]ethanone;1-[(1S,4S)-5-[4-(5-methylpyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone?

The InChIKey is MQQVXRRKBLNQGN-PSPRZMENSA-N. The full InChI is InChI=1S/C36H32ClN9O2.C36H34N10O.C31H30N6O4S/c1-48-36(35-41-20-27-17-30-28(19-29(27)42-35)33(44-43-30)26-7-13-38-31(37)18-26)10-16-45(22-36)21-32(47)46-14-8-24(9-15-46)23-3-5-25(6-4-23)34-39-11-2-12-40-34;1-22-15-38-35(39-16-22)24-2-4-27(5-3-24)45-19-29-13-28(45)20-46(29)33(47)21-44-11-8-25(18-44)36-40-17-26-12-32-30(14-31(26)41-36)34(43-42-32)23-6-9-37-10-7-23;1-40-31(7-12-36(19-31)18-28(39)37-10-5-21(6-11-37)30-33-9-13-42-30)27(38)15-20-2-3-24-23(14-20)29(35-34-24)26-16-22-17-32-8-4-25(22)41-26/h2-8,11-13,17-20H,9-10,14-16,21-22H2,1H3,(H,43,44);2-7,9-10,12,14-17,25,28-29H,8,11,13,18-21H2,1H3,(H,42,43);2-5,8-9,13-14,16-17H,6-7,10-12,15,18-19H2,1H3,(H,34,35)/t36-;25-,28+,29+;31-/m010/s1.

What are the key properties of 2-[(3S)-3-[3-(2-chloro-4-pyridinyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-(3-furo[3,2-c]pyridin-2-yl-1H-indazol-5-yl)-1-[(3S)-3-methoxy-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-3-yl]ethanone;1-[(1S,4S)-5-[4-(5-methylpyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone?

2-[(3S)-3-[3-(2-chloro-4-pyridinyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-(3-furo[3,2-c]pyridin-2-yl-1H-indazol-5-yl)-1-[(3S)-3-methoxy-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-3-yl]ethanone;1-[(1S,4S)-5-[4-(5-methylpyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 1863.59 g/mol, XLogP of 14.50, 21 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[3-(2-chloro-4-pyridinyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-(3-furo[3,2-c]pyridin-2-yl-1H-indazol-5-yl)-1-[(3S)-3-methoxy-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-3-yl]ethanone;1-[(1S,4S)-5-[4-(5-methylpyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 159643501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).