6-chloro-3-[[(1R)-1-[2-(1-cyanocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C22H20ClN5O3 — CID 169154776

About 6-chloro-3-[[(1R)-1-[2-(1-cyanocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-(1-cyanocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 169154776) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-(1-cyanocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-(1-cyanocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 169154776
• Molecular Formula: C22H20ClN5O3
• Molecular Weight: 437.89 g/mol
• Exact Mass: 437.13
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-(1-cyanocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(C3(C#N)CC3)n(C)c(=O)c2c1
• InChI: InChI=1S/C22H20ClN5O3/c1-11-8-13(12(2)25-15-4-5-16(23)26-18(15)20(30)31)17-14(9-11)19(29)28(3)21(27-17)22(10-24)6-7-22/h4-5,8-9,12,25H,6-7H2,1-3H3,(H,30,31)/t12-/m1/s1
• InChIKey: GAEUJYWXCQJPQS-GFCCVEGCSA-N
• XLogP: 3.72
• TPSA: 120.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.89
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(1-cyanocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-(1-cyanocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 169154776) is 6-chloro-3-[[(1R)-1-[2-(1-cyanocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-(1-cyanocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-(1-cyanocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(C3(C#N)CC3)n(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-(1-cyanocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is GAEUJYWXCQJPQS-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c1-11-8-13(12(2)25-15-4-5-16(23)26-18(15)20(30)31)17-14(9-11)19(29)28(3)21(27-17)22(10-24)6-7-22/h4-5,8-9,12,25H,6-7H2,1-3H3,(H,30,31)/t12-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-(1-cyanocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[2-(1-cyanocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 437.89 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-(1-cyanocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 169154776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).