6-chloro-3-[[(1R)-1-[2-[3-fluoro-4-[(1-methylpyrazol-4-yl)amino]phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide

C29H28ClFN8O2S — CID 176692535

About 6-chloro-3-[[(1R)-1-[2-[3-fluoro-4-[(1-methylpyrazol-4-yl)amino]phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide

6-chloro-3-[[(1R)-1-[2-[3-fluoro-4-[(1-methylpyrazol-4-yl)amino]phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide (PubChem CID 176692535) has the molecular formula C29H28ClFN8O2S and a molecular weight of 607.12 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-[3-fluoro-4-[(1-methylpyrazol-4-yl)amino]phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-[3-fluoro-4-[(1-methylpyrazol-4-yl)amino]phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide
• PubChem CID: 176692535
• Molecular Formula: C29H28ClFN8O2S
• Molecular Weight: 607.12 g/mol
• Exact Mass: 606.17
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-[3-fluoro-4-[(1-methylpyrazol-4-yl)amino]phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide
• SMILES: CSNC(=O)c1nc(Cl)ccc1N[C@H](C)c1cc(C)cc2c(=O)n(C)c(-c3ccc(Nc4cnn(C)c4)c(F)c3)nc12
• InChI: InChI=1S/C29H28ClFN8O2S/c1-15-10-19(16(2)33-23-8-9-24(30)35-26(23)28(40)37-42-5)25-20(11-15)29(41)39(4)27(36-25)17-6-7-22(21(31)12-17)34-18-13-32-38(3)14-18/h6-14,16,33-34H,1-5H3,(H,37,40)/t16-/m1/s1
• InChIKey: SUQCQFFPTDVGAY-MRXNPFEDSA-N
• XLogP: 5.75
• TPSA: 118.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.12
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-[3-fluoro-4-[(1-methylpyrazol-4-yl)amino]phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide (CID 176692535) is 6-chloro-3-[[(1R)-1-[2-[3-fluoro-4-[(1-methylpyrazol-4-yl)amino]phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide.

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

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-[3-fluoro-4-[(1-methylpyrazol-4-yl)amino]phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide is CSNC(=O)c1nc(Cl)ccc1N[C@H](C)c1cc(C)cc2c(=O)n(C)c(-c3ccc(Nc4cnn(C)c4)c(F)c3)nc12.

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

The InChIKey is SUQCQFFPTDVGAY-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H28ClFN8O2S/c1-15-10-19(16(2)33-23-8-9-24(30)35-26(23)28(40)37-42-5)25-20(11-15)29(41)39(4)27(36-25)17-6-7-22(21(31)12-17)34-18-13-32-38(3)14-18/h6-14,16,33-34H,1-5H3,(H,37,40)/t16-/m1/s1.

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

6-chloro-3-[[(1R)-1-[2-[3-fluoro-4-[(1-methylpyrazol-4-yl)amino]phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide has a molecular weight of 607.12 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-[3-fluoro-4-[(1-methylpyrazol-4-yl)amino]phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 176692535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).