4-amino-6-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-6-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile

C21H17ClFN9O — CID 118600611

About 4-amino-6-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-6-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-6-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile (PubChem CID 118600611) has the molecular formula C21H17ClFN9O and a molecular weight of 465.88 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-6-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-6-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-6-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
• PubChem CID: 118600611
• Molecular Formula: C21H17ClFN9O
• Molecular Weight: 465.88 g/mol
• Exact Mass: 465.12
• IUPAC Name: 4-amino-6-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-6-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
• SMILES: Cc1nc(N)c(C#N)c(N[C@@H](C)c2nc3ccc(F)c(Cl)c3c(=O)n2-c2ccc(N)nc2)n1
• InChI: InChI=1S/C21H17ClFN9O/c1-9(28-19-12(7-24)18(26)29-10(2)30-19)20-31-14-5-4-13(23)17(22)16(14)21(33)32(20)11-3-6-15(25)27-8-11/h3-6,8-9H,1-2H3,(H2,25,27)(H3,26,28,29,30)/t9-/m0/s1
• InChIKey: AICGFCVLMGHOAG-VIFPVBQESA-N
• XLogP: 2.88
• TPSA: 161.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.88
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-6-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile?

The IUPAC name of 4-amino-6-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-6-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile (CID 118600611) is 4-amino-6-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-6-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile.

What is the SMILES notation for 4-amino-6-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-6-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile?

The canonical SMILES for 4-amino-6-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-6-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile is Cc1nc(N)c(C#N)c(N[C@@H](C)c2nc3ccc(F)c(Cl)c3c(=O)n2-c2ccc(N)nc2)n1.

What is the InChIKey of 4-amino-6-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-6-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile?

The InChIKey is AICGFCVLMGHOAG-VIFPVBQESA-N. The full InChI is InChI=1S/C21H17ClFN9O/c1-9(28-19-12(7-24)18(26)29-10(2)30-19)20-31-14-5-4-13(23)17(22)16(14)21(33)32(20)11-3-6-15(25)27-8-11/h3-6,8-9H,1-2H3,(H2,25,27)(H3,26,28,29,30)/t9-/m0/s1.

What are the key properties of 4-amino-6-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-6-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile?

4-amino-6-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-6-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile has a molecular weight of 465.88 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-6-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 118600611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).