2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-4-methylcyclohepta-1,3,5,6-tetraen-1-ol

C21H15ClN4O — CID 135127890

About 2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-4-methylcyclohepta-1,3,5,6-tetraen-1-ol

2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-4-methylcyclohepta-1,3,5,6-tetraen-1-ol (PubChem CID 135127890) has the molecular formula C21H15ClN4O and a molecular weight of 374.83 g/mol. Its IUPAC name is 2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-4-methylcyclohepta-1,3,5,6-tetraen-1-ol.

Molecular Properties

• Compound Name: 2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-4-methylcyclohepta-1,3,5,6-tetraen-1-ol
• PubChem CID: 135127890
• Molecular Formula: C21H15ClN4O
• Molecular Weight: 374.83 g/mol
• Exact Mass: 374.09
• IUPAC Name: 2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-4-methylcyclohepta-1,3,5,6-tetraen-1-ol
• SMILES: CC1=CC(Nc2nc(-c3cccnc3)nc3ccc(Cl)cc23)=C(O)C=C=C1
• InChI: InChI=1S/C21H15ClN4O/c1-13-4-2-6-19(27)18(10-13)25-21-16-11-15(22)7-8-17(16)24-20(26-21)14-5-3-9-23-12-14/h3-12,27H,1H3,(H,24,25,26)
• InChIKey: UUQMNUNQJJOMDK-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 70.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.83
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-4-methylcyclohepta-1,3,5,6-tetraen-1-ol?

The IUPAC name of 2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-4-methylcyclohepta-1,3,5,6-tetraen-1-ol (CID 135127890) is 2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-4-methylcyclohepta-1,3,5,6-tetraen-1-ol.

What is the SMILES notation for 2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-4-methylcyclohepta-1,3,5,6-tetraen-1-ol?

The canonical SMILES for 2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-4-methylcyclohepta-1,3,5,6-tetraen-1-ol is CC1=CC(Nc2nc(-c3cccnc3)nc3ccc(Cl)cc23)=C(O)C=C=C1.

What is the InChIKey of 2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-4-methylcyclohepta-1,3,5,6-tetraen-1-ol?

The InChIKey is UUQMNUNQJJOMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O/c1-13-4-2-6-19(27)18(10-13)25-21-16-11-15(22)7-8-17(16)24-20(26-21)14-5-3-9-23-12-14/h3-12,27H,1H3,(H,24,25,26).

What are the key properties of 2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-4-methylcyclohepta-1,3,5,6-tetraen-1-ol?

2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-4-methylcyclohepta-1,3,5,6-tetraen-1-ol has a molecular weight of 374.83 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-4-methylcyclohepta-1,3,5,6-tetraen-1-ol is sourced from PubChem (CID 135127890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).