N-(2-amino-2-oxoethyl)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-methylbutanamide

C27H28Cl2N8O3 — CID 59796690

About N-(2-amino-2-oxoethyl)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-methylbutanamide

N-(2-amino-2-oxoethyl)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-methylbutanamide (PubChem CID 59796690) has the molecular formula C27H28Cl2N8O3 and a molecular weight of 583.48 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-methylbutanamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-methylbutanamide
• PubChem CID: 59796690
• Molecular Formula: C27H28Cl2N8O3
• Molecular Weight: 583.48 g/mol
• Exact Mass: 582.17
• IUPAC Name: N-(2-amino-2-oxoethyl)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-methylbutanamide
• SMILES: CN(CC(N)=O)C(=O)CCC(Nc1ncnc2cc(C(=O)N3CCCC3)c(Cl)cc12)c1nc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C27H28Cl2N8O3/c1-36(13-23(30)38)24(39)7-6-20(26-33-19-5-4-15(28)10-22(19)35-26)34-25-17-11-18(29)16(12-21(17)31-14-32-25)27(40)37-8-2-3-9-37/h4-5,10-12,14,20H,2-3,6-9,13H2,1H3,(H2,30,38)(H,33,35)(H,31,32,34)
• InChIKey: OULJLCYGFZAWKQ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 150.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.48
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-methylbutanamide?

The IUPAC name of N-(2-amino-2-oxoethyl)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-methylbutanamide (CID 59796690) is N-(2-amino-2-oxoethyl)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-methylbutanamide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-methylbutanamide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-methylbutanamide is CN(CC(N)=O)C(=O)CCC(Nc1ncnc2cc(C(=O)N3CCCC3)c(Cl)cc12)c1nc2ccc(Cl)cc2[nH]1.

What is the InChIKey of N-(2-amino-2-oxoethyl)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-methylbutanamide?

The InChIKey is OULJLCYGFZAWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N8O3/c1-36(13-23(30)38)24(39)7-6-20(26-33-19-5-4-15(28)10-22(19)35-26)34-25-17-11-18(29)16(12-21(17)31-14-32-25)27(40)37-8-2-3-9-37/h4-5,10-12,14,20H,2-3,6-9,13H2,1H3,(H2,30,38)(H,33,35)(H,31,32,34).

What are the key properties of N-(2-amino-2-oxoethyl)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-methylbutanamide?

N-(2-amino-2-oxoethyl)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-methylbutanamide has a molecular weight of 583.48 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]-N-methylbutanamide is sourced from PubChem (CID 59796690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).