5-chloro-3-[(1-methyl-6-oxo-3-pyridinyl)amino]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one

C21H18ClN9O2 — CID 73331435

About 5-chloro-3-[(1-methyl-6-oxo-3-pyridinyl)amino]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one

5-chloro-3-[(1-methyl-6-oxo-3-pyridinyl)amino]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (PubChem CID 73331435) has the molecular formula C21H18ClN9O2 and a molecular weight of 463.89 g/mol. Its IUPAC name is 5-chloro-3-[(1-methyl-6-oxo-3-pyridinyl)amino]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 5-chloro-3-[(1-methyl-6-oxo-3-pyridinyl)amino]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
• PubChem CID: 73331435
• Molecular Formula: C21H18ClN9O2
• Molecular Weight: 463.89 g/mol
• Exact Mass: 463.13
• IUPAC Name: 5-chloro-3-[(1-methyl-6-oxo-3-pyridinyl)amino]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
• SMILES: CC(Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1Nc1ccc(=O)n(C)c1
• InChI: InChI=1S/C21H18ClN9O2/c1-11(27-19-17-18(24-9-23-17)25-10-26-19)20-28-14-5-3-4-13(22)16(14)21(33)31(20)29-12-6-7-15(32)30(2)8-12/h3-11,29H,1-2H3,(H2,23,24,25,26,27)
• InChIKey: NJYOYMNDIOYQOT-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 135.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.89
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(1-methyl-6-oxo-3-pyridinyl)amino]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?

The IUPAC name of 5-chloro-3-[(1-methyl-6-oxo-3-pyridinyl)amino]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (CID 73331435) is 5-chloro-3-[(1-methyl-6-oxo-3-pyridinyl)amino]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.

What is the SMILES notation for 5-chloro-3-[(1-methyl-6-oxo-3-pyridinyl)amino]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?

The canonical SMILES for 5-chloro-3-[(1-methyl-6-oxo-3-pyridinyl)amino]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is CC(Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1Nc1ccc(=O)n(C)c1.

What is the InChIKey of 5-chloro-3-[(1-methyl-6-oxo-3-pyridinyl)amino]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?

The InChIKey is NJYOYMNDIOYQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN9O2/c1-11(27-19-17-18(24-9-23-17)25-10-26-19)20-28-14-5-3-4-13(22)16(14)21(33)31(20)29-12-6-7-15(32)30(2)8-12/h3-11,29H,1-2H3,(H2,23,24,25,26,27).

What are the key properties of 5-chloro-3-[(1-methyl-6-oxo-3-pyridinyl)amino]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?

5-chloro-3-[(1-methyl-6-oxo-3-pyridinyl)amino]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one has a molecular weight of 463.89 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[(1-methyl-6-oxo-3-pyridinyl)amino]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 73331435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).