6-chloro-3-[1-[2-[(3S)-3-(5-cyano-6-methyl-3-pyridinyl)pyrrolidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide

C30H31ClN8O3S — CID 176692357

About 6-chloro-3-[1-[2-[(3S)-3-(5-cyano-6-methyl-3-pyridinyl)pyrrolidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide

6-chloro-3-[1-[2-[(3S)-3-(5-cyano-6-methyl-3-pyridinyl)pyrrolidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide (PubChem CID 176692357) has the molecular formula C30H31ClN8O3S and a molecular weight of 619.15 g/mol. Its IUPAC name is 6-chloro-3-[1-[2-[(3S)-3-(5-cyano-6-methyl-3-pyridinyl)pyrrolidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[2-[(3S)-3-(5-cyano-6-methyl-3-pyridinyl)pyrrolidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide
• PubChem CID: 176692357
• Molecular Formula: C30H31ClN8O3S
• Molecular Weight: 619.15 g/mol
• Exact Mass: 618.19
• IUPAC Name: 6-chloro-3-[1-[2-[(3S)-3-(5-cyano-6-methyl-3-pyridinyl)pyrrolidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)NS(C)=O)c2nc(N3CC[C@@H](c4cnc(C)c(C#N)c4)C3)n(C)c(=O)c2c1
• InChI: InChI=1S/C30H31ClN8O3S/c1-16-10-22(18(3)34-24-6-7-25(31)35-27(24)28(40)37-43(5)42)26-23(11-16)29(41)38(4)30(36-26)39-9-8-19(15-39)21-12-20(13-32)17(2)33-14-21/h6-7,10-12,14,18-19,34H,8-9,15H2,1-5H3,(H,37,40)/t18?,19-,43?/m1/s1
• InChIKey: WEPBRWQSPZVWGR-CIAFEOSKSA-N
• XLogP: 4.06
• TPSA: 145.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.15
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[1-[2-[(3S)-3-(5-cyano-6-methyl-3-pyridinyl)pyrrolidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[1-[2-[(3S)-3-(5-cyano-6-methyl-3-pyridinyl)pyrrolidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide (CID 176692357) is 6-chloro-3-[1-[2-[(3S)-3-(5-cyano-6-methyl-3-pyridinyl)pyrrolidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[1-[2-[(3S)-3-(5-cyano-6-methyl-3-pyridinyl)pyrrolidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[1-[2-[(3S)-3-(5-cyano-6-methyl-3-pyridinyl)pyrrolidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)NS(C)=O)c2nc(N3CC[C@@H](c4cnc(C)c(C#N)c4)C3)n(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[1-[2-[(3S)-3-(5-cyano-6-methyl-3-pyridinyl)pyrrolidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide?

The InChIKey is WEPBRWQSPZVWGR-CIAFEOSKSA-N. The full InChI is InChI=1S/C30H31ClN8O3S/c1-16-10-22(18(3)34-24-6-7-25(31)35-27(24)28(40)37-43(5)42)26-23(11-16)29(41)38(4)30(36-26)39-9-8-19(15-39)21-12-20(13-32)17(2)33-14-21/h6-7,10-12,14,18-19,34H,8-9,15H2,1-5H3,(H,37,40)/t18?,19-,43?/m1/s1.

What are the key properties of 6-chloro-3-[1-[2-[(3S)-3-(5-cyano-6-methyl-3-pyridinyl)pyrrolidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide?

6-chloro-3-[1-[2-[(3S)-3-(5-cyano-6-methyl-3-pyridinyl)pyrrolidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide has a molecular weight of 619.15 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-[2-[(3S)-3-(5-cyano-6-methyl-3-pyridinyl)pyrrolidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide is sourced from PubChem (CID 176692357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).