4-[5,8-dichloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]butanamide

C21H21Cl2N9O2 — CID 118574294

About 4-[5,8-dichloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]butanamide

4-[5,8-dichloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]butanamide (PubChem CID 118574294) has the molecular formula C21H21Cl2N9O2 and a molecular weight of 502.37 g/mol. Its IUPAC name is 4-[5,8-dichloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]butanamide.

Molecular Properties

• Compound Name: 4-[5,8-dichloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]butanamide
• PubChem CID: 118574294
• Molecular Formula: C21H21Cl2N9O2
• Molecular Weight: 502.37 g/mol
• Exact Mass: 501.12
• IUPAC Name: 4-[5,8-dichloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]butanamide
• SMILES: N#Cc1c(N)nc(N)nc1N[C@H](c1nc2c(Cl)ccc(Cl)c2c(=O)n1CCCC(N)=O)C1CC1
• InChI: InChI=1S/C21H21Cl2N9O2/c22-11-5-6-12(23)16-14(11)20(34)32(7-1-2-13(25)33)19(29-16)15(9-3-4-9)28-18-10(8-24)17(26)30-21(27)31-18/h5-6,9,15H,1-4,7H2,(H2,25,33)(H5,26,27,28,30,31)/t15-/m0/s1
• InChIKey: VLTAYJGDBHDHFT-HNNXBMFYSA-N
• XLogP: 2.36
• TPSA: 191.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.37
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[5,8-dichloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]butanamide?

The IUPAC name of 4-[5,8-dichloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]butanamide (CID 118574294) is 4-[5,8-dichloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]butanamide.

What is the SMILES notation for 4-[5,8-dichloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]butanamide?

The canonical SMILES for 4-[5,8-dichloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]butanamide is N#Cc1c(N)nc(N)nc1N[C@H](c1nc2c(Cl)ccc(Cl)c2c(=O)n1CCCC(N)=O)C1CC1.

What is the InChIKey of 4-[5,8-dichloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]butanamide?

The InChIKey is VLTAYJGDBHDHFT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21Cl2N9O2/c22-11-5-6-12(23)16-14(11)20(34)32(7-1-2-13(25)33)19(29-16)15(9-3-4-9)28-18-10(8-24)17(26)30-21(27)31-18/h5-6,9,15H,1-4,7H2,(H2,25,33)(H5,26,27,28,30,31)/t15-/m0/s1.

What are the key properties of 4-[5,8-dichloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]butanamide?

4-[5,8-dichloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]butanamide has a molecular weight of 502.37 g/mol, XLogP of 2.36, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5,8-dichloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]butanamide is sourced from PubChem (CID 118574294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).