3-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]benzamide

C23H20Cl2N8O2 — CID 118571308

About 3-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]benzamide

3-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]benzamide (PubChem CID 118571308) has the molecular formula C23H20Cl2N8O2 and a molecular weight of 511.37 g/mol. Its IUPAC name is 3-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]benzamide
• PubChem CID: 118571308
• Molecular Formula: C23H20Cl2N8O2
• Molecular Weight: 511.37 g/mol
• Exact Mass: 510.11
• IUPAC Name: 3-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]benzamide
• SMILES: NC(=O)c1cccc(-n2c(C(Nc3nc(N)nc(N)c3Cl)C3CC3)nc3cccc(Cl)c3c2=O)c1
• InChI: InChI=1S/C23H20Cl2N8O2/c24-13-5-2-6-14-15(13)22(35)33(12-4-1-3-11(9-12)19(27)34)21(29-14)17(10-7-8-10)30-20-16(25)18(26)31-23(28)32-20/h1-6,9-10,17H,7-8H2,(H2,27,34)(H5,26,28,30,31,32)
• InChIKey: MAUPGTBUIGDPBG-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 167.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.37
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]benzamide?

The IUPAC name of 3-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]benzamide (CID 118571308) is 3-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]benzamide.

What is the SMILES notation for 3-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]benzamide?

The canonical SMILES for 3-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]benzamide is NC(=O)c1cccc(-n2c(C(Nc3nc(N)nc(N)c3Cl)C3CC3)nc3cccc(Cl)c3c2=O)c1.

What is the InChIKey of 3-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]benzamide?

The InChIKey is MAUPGTBUIGDPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N8O2/c24-13-5-2-6-14-15(13)22(35)33(12-4-1-3-11(9-12)19(27)34)21(29-14)17(10-7-8-10)30-20-16(25)18(26)31-23(28)32-20/h1-6,9-10,17H,7-8H2,(H2,27,34)(H5,26,28,30,31,32).

What are the key properties of 3-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]benzamide?

3-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]benzamide has a molecular weight of 511.37 g/mol, XLogP of 3.31, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]benzamide is sourced from PubChem (CID 118571308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).