[(2R)-2-[amino(phenyl)methyl]pyrrolidin-1-yl]-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]methanone

C29H27Cl2N7O — CID 68935973

About [(2R)-2-[amino(phenyl)methyl]pyrrolidin-1-yl]-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]methanone

[(2R)-2-[amino(phenyl)methyl]pyrrolidin-1-yl]-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]methanone (PubChem CID 68935973) has the molecular formula C29H27Cl2N7O and a molecular weight of 560.49 g/mol. Its IUPAC name is [(2R)-2-[amino(phenyl)methyl]pyrrolidin-1-yl]-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]methanone.

Molecular Properties

• Compound Name: [(2R)-2-[amino(phenyl)methyl]pyrrolidin-1-yl]-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]methanone
• PubChem CID: 68935973
• Molecular Formula: C29H27Cl2N7O
• Molecular Weight: 560.49 g/mol
• Exact Mass: 559.17
• IUPAC Name: [(2R)-2-[amino(phenyl)methyl]pyrrolidin-1-yl]-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]methanone
• SMILES: C[C@@H](Nc1ncnc2cc(C(=O)N3CCC[C@@H]3C(N)c3ccccc3)c(Cl)cc12)c1nc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C29H27Cl2N7O/c1-16(27-36-22-10-9-18(30)12-24(22)37-27)35-28-20-13-21(31)19(14-23(20)33-15-34-28)29(39)38-11-5-8-25(38)26(32)17-6-3-2-4-7-17/h2-4,6-7,9-10,12-16,25-26H,5,8,11,32H2,1H3,(H,36,37)(H,33,34,35)/t16-,25-,26?/m1/s1
• InChIKey: YGWONIGAWWVNJW-RGZICDNISA-N
• XLogP: 6.29
• TPSA: 112.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.49
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[amino(phenyl)methyl]pyrrolidin-1-yl]-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]methanone?

The IUPAC name of [(2R)-2-[amino(phenyl)methyl]pyrrolidin-1-yl]-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]methanone (CID 68935973) is [(2R)-2-[amino(phenyl)methyl]pyrrolidin-1-yl]-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]methanone.

What is the SMILES notation for [(2R)-2-[amino(phenyl)methyl]pyrrolidin-1-yl]-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]methanone?

The canonical SMILES for [(2R)-2-[amino(phenyl)methyl]pyrrolidin-1-yl]-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]methanone is C[C@@H](Nc1ncnc2cc(C(=O)N3CCC[C@@H]3C(N)c3ccccc3)c(Cl)cc12)c1nc2ccc(Cl)cc2[nH]1.

What is the InChIKey of [(2R)-2-[amino(phenyl)methyl]pyrrolidin-1-yl]-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]methanone?

The InChIKey is YGWONIGAWWVNJW-RGZICDNISA-N. The full InChI is InChI=1S/C29H27Cl2N7O/c1-16(27-36-22-10-9-18(30)12-24(22)37-27)35-28-20-13-21(31)19(14-23(20)33-15-34-28)29(39)38-11-5-8-25(38)26(32)17-6-3-2-4-7-17/h2-4,6-7,9-10,12-16,25-26H,5,8,11,32H2,1H3,(H,36,37)(H,33,34,35)/t16-,25-,26?/m1/s1.

What are the key properties of [(2R)-2-[amino(phenyl)methyl]pyrrolidin-1-yl]-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]methanone?

[(2R)-2-[amino(phenyl)methyl]pyrrolidin-1-yl]-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]methanone has a molecular weight of 560.49 g/mol, XLogP of 6.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[amino(phenyl)methyl]pyrrolidin-1-yl]-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]methanone is sourced from PubChem (CID 68935973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).