6-chloro-3-[[(1R)-1-[2-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide

C27H31ClN8O6S — CID 176691991

About 6-chloro-3-[[(1R)-1-[2-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide

6-chloro-3-[[(1R)-1-[2-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (PubChem CID 176691991) has the molecular formula C27H31ClN8O6S and a molecular weight of 631.12 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
• PubChem CID: 176691991
• Molecular Formula: C27H31ClN8O6S
• Molecular Weight: 631.12 g/mol
• Exact Mass: 630.18
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)NS(C)(=O)=O)c2nc(N3CCO[C@](O)(c4cnn(C)c4)C3)n(C)c(=O)c2c1
• InChI: InChI=1S/C27H31ClN8O6S/c1-15-10-18(16(2)30-20-6-7-21(28)31-23(20)24(37)33-43(5,40)41)22-19(11-15)25(38)35(4)26(32-22)36-8-9-42-27(39,14-36)17-12-29-34(3)13-17/h6-7,10-13,16,30,39H,8-9,14H2,1-5H3,(H,33,37)/t16-,27+/m1/s1
• InChIKey: IRUVAQSTRJSQNK-JWIGPWBQSA-N
• XLogP: 1.57
• TPSA: 173.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.12
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[2-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (CID 176691991) is 6-chloro-3-[[(1R)-1-[2-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)NS(C)(=O)=O)c2nc(N3CCO[C@](O)(c4cnn(C)c4)C3)n(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

The InChIKey is IRUVAQSTRJSQNK-JWIGPWBQSA-N. The full InChI is InChI=1S/C27H31ClN8O6S/c1-15-10-18(16(2)30-20-6-7-21(28)31-23(20)24(37)33-43(5,40)41)22-19(11-15)25(38)35(4)26(32-22)36-8-9-42-27(39,14-36)17-12-29-34(3)13-17/h6-7,10-13,16,30,39H,8-9,14H2,1-5H3,(H,33,37)/t16-,27+/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

6-chloro-3-[[(1R)-1-[2-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide has a molecular weight of 631.12 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 176691991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).