3-[[(1R)-1-[2-[(3S)-3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide

C28H35ClN8O4S — CID 177116431

About 3-[[(1R)-1-[2-[(3S)-3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide

3-[[(1R)-1-[2-[(3S)-3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide (PubChem CID 177116431) has the molecular formula C28H35ClN8O4S and a molecular weight of 615.16 g/mol. Its IUPAC name is 3-[[(1R)-1-[2-[(3S)-3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[(1R)-1-[2-[(3S)-3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide
• PubChem CID: 177116431
• Molecular Formula: C28H35ClN8O4S
• Molecular Weight: 615.16 g/mol
• Exact Mass: 614.22
• IUPAC Name: 3-[[(1R)-1-[2-[(3S)-3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide
• SMILES: C/N=C/C(=C\N)[C@@H]1CCCN(c2nc3c([C@@H](C)Nc4ccc(Cl)nc4C(=O)NS(C)(=O)=O)cc(C)cc3c(=O)n2C)C1
• InChI: InChI=1S/C28H35ClN8O4S/c1-16-11-20(17(2)32-22-8-9-23(29)33-25(22)26(38)35-42(5,40)41)24-21(12-16)27(39)36(4)28(34-24)37-10-6-7-18(15-37)19(13-30)14-31-3/h8-9,11-14,17-18,32H,6-7,10,15,30H2,1-5H3,(H,35,38)/b19-13+,31-14+/t17-,18-/m1/s1
• InChIKey: YRQDJMSJWQCIDO-JIMUITLQSA-N
• XLogP: 2.91
• TPSA: 164.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.16
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[2-[(3S)-3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide?

The IUPAC name of 3-[[(1R)-1-[2-[(3S)-3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide (CID 177116431) is 3-[[(1R)-1-[2-[(3S)-3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide.

What is the SMILES notation for 3-[[(1R)-1-[2-[(3S)-3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide?

The canonical SMILES for 3-[[(1R)-1-[2-[(3S)-3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide is C/N=C/C(=C\N)[C@@H]1CCCN(c2nc3c([C@@H](C)Nc4ccc(Cl)nc4C(=O)NS(C)(=O)=O)cc(C)cc3c(=O)n2C)C1.

What is the InChIKey of 3-[[(1R)-1-[2-[(3S)-3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide?

The InChIKey is YRQDJMSJWQCIDO-JIMUITLQSA-N. The full InChI is InChI=1S/C28H35ClN8O4S/c1-16-11-20(17(2)32-22-8-9-23(29)33-25(22)26(38)35-42(5,40)41)24-21(12-16)27(39)36(4)28(34-24)37-10-6-7-18(15-37)19(13-30)14-31-3/h8-9,11-14,17-18,32H,6-7,10,15,30H2,1-5H3,(H,35,38)/b19-13+,31-14+/t17-,18-/m1/s1.

What are the key properties of 3-[[(1R)-1-[2-[(3S)-3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide?

3-[[(1R)-1-[2-[(3S)-3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide has a molecular weight of 615.16 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-1-[2-[(3S)-3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 177116431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).