6-chloro-3-[[(1R)-1-[2-[(1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxamide

C27H27ClFN9O2 — CID 176692415

About 6-chloro-3-[[(1R)-1-[2-[(1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxamide

6-chloro-3-[[(1R)-1-[2-[(1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxamide (PubChem CID 176692415) has the molecular formula C27H27ClFN9O2 and a molecular weight of 564.03 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-[(1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-[(1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxamide
• PubChem CID: 176692415
• Molecular Formula: C27H27ClFN9O2
• Molecular Weight: 564.03 g/mol
• Exact Mass: 563.20
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-[(1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxamide
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(N)=O)c2nc(N3C[C@@H]4C[C@H]3CN4c3ncc(F)cn3)n(C)c(=O)c2c1
• InChI: InChI=1S/C27H27ClFN9O2/c1-13-6-18(14(2)33-20-4-5-21(28)34-23(20)24(30)39)22-19(7-13)25(40)36(3)27(35-22)38-12-16-8-17(38)11-37(16)26-31-9-15(29)10-32-26/h4-7,9-10,14,16-17,33H,8,11-12H2,1-3H3,(H2,30,39)/t14-,16+,17+/m1/s1
• InChIKey: YPOXPWPKRNBQTN-PVAVHDDUSA-N
• XLogP: 2.96
• TPSA: 135.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.03
LogP ≤ 5	2.96
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-[[(1R)-1-[2-[(1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-[(1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxamide (CID 176692415) is 6-chloro-3-[[(1R)-1-[2-[(1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-[(1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-[(1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxamide is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(N)=O)c2nc(N3C[C@@H]4C[C@H]3CN4c3ncc(F)cn3)n(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-[(1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxamide?

The InChIKey is YPOXPWPKRNBQTN-PVAVHDDUSA-N. The full InChI is InChI=1S/C27H27ClFN9O2/c1-13-6-18(14(2)33-20-4-5-21(28)34-23(20)24(30)39)22-19(7-13)25(40)36(3)27(35-22)38-12-16-8-17(38)11-37(16)26-31-9-15(29)10-32-26/h4-7,9-10,14,16-17,33H,8,11-12H2,1-3H3,(H2,30,39)/t14-,16+,17+/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-[(1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxamide?

6-chloro-3-[[(1R)-1-[2-[(1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxamide has a molecular weight of 564.03 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-[(1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 176692415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).