6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-(5-methylpyrazin-2-yl)oxypiperidin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide

C29H33ClN8O3S — CID 176692254

About 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-(5-methylpyrazin-2-yl)oxypiperidin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide

6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-(5-methylpyrazin-2-yl)oxypiperidin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide (PubChem CID 176692254) has the molecular formula C29H33ClN8O3S and a molecular weight of 609.16 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-(5-methylpyrazin-2-yl)oxypiperidin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-(5-methylpyrazin-2-yl)oxypiperidin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide
• PubChem CID: 176692254
• Molecular Formula: C29H33ClN8O3S
• Molecular Weight: 609.16 g/mol
• Exact Mass: 608.21
• IUPAC Name: 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-(5-methylpyrazin-2-yl)oxypiperidin-1-yl]-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(N3CCC[C@@H](Oc4cnc(C)cn4)C3)nc12
• InChI: InChI=1S/C29H33ClN8O3S/c1-16-11-20(18(3)33-22-8-9-23(30)34-26(22)27(39)36-42-5)25-21(12-16)28(40)37(4)29(35-25)38-10-6-7-19(15-38)41-24-14-31-17(2)13-32-24/h8-9,11-14,18-19,33H,6-7,10,15H2,1-5H3,(H,36,39)/t18-,19-/m1/s1
• InChIKey: AWKHLTAIEHYYEW-RTBURBONSA-N
• XLogP: 4.62
• TPSA: 127.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.16
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[3,6-dimethyl-2-[(3R)-3-(5-methylpyrazin-2-yl)oxypiperidin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-(5-methylpyrazin-2-yl)oxypiperidin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide (CID 176692254) is 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-(5-methylpyrazin-2-yl)oxypiperidin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-(5-methylpyrazin-2-yl)oxypiperidin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-(5-methylpyrazin-2-yl)oxypiperidin-1-yl]-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(N3CCC[C@@H](Oc4cnc(C)cn4)C3)nc12.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-(5-methylpyrazin-2-yl)oxypiperidin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide?

The InChIKey is AWKHLTAIEHYYEW-RTBURBONSA-N. The full InChI is InChI=1S/C29H33ClN8O3S/c1-16-11-20(18(3)33-22-8-9-23(30)34-26(22)27(39)36-42-5)25-21(12-16)28(40)37(4)29(35-25)38-10-6-7-19(15-38)41-24-14-31-17(2)13-32-24/h8-9,11-14,18-19,33H,6-7,10,15H2,1-5H3,(H,36,39)/t18-,19-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-(5-methylpyrazin-2-yl)oxypiperidin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide?

6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-(5-methylpyrazin-2-yl)oxypiperidin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide has a molecular weight of 609.16 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-(5-methylpyrazin-2-yl)oxypiperidin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 176692254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).