2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8-(1-methylpyrrolidin-3-yl)pyrido[2,3-d]pyrimidin-7-one

C30H31ClN6O — CID 11635072

About 2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8-(1-methylpyrrolidin-3-yl)pyrido[2,3-d]pyrimidin-7-one

2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8-(1-methylpyrrolidin-3-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 11635072) has the molecular formula C30H31ClN6O and a molecular weight of 527.07 g/mol. Its IUPAC name is 2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8-(1-methylpyrrolidin-3-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8-(1-methylpyrrolidin-3-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 11635072
• Molecular Formula: C30H31ClN6O
• Molecular Weight: 527.07 g/mol
• Exact Mass: 526.22
• IUPAC Name: 2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8-(1-methylpyrrolidin-3-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCC(n2c(=O)c(-c3ccccc3Cl)cc3cnc(NC4C5CN(Cc6ccccc6)CC54)nc32)C1
• InChI: InChI=1S/C30H31ClN6O/c1-35-12-11-21(16-35)37-28-20(13-23(29(37)38)22-9-5-6-10-26(22)31)14-32-30(34-28)33-27-24-17-36(18-25(24)27)15-19-7-3-2-4-8-19/h2-10,13-14,21,24-25,27H,11-12,15-18H2,1H3,(H,32,33,34)
• InChIKey: XFBSKVDQUPRNKY-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.07
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8-(1-methylpyrrolidin-3-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8-(1-methylpyrrolidin-3-yl)pyrido[2,3-d]pyrimidin-7-one (CID 11635072) is 2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8-(1-methylpyrrolidin-3-yl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8-(1-methylpyrrolidin-3-yl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8-(1-methylpyrrolidin-3-yl)pyrido[2,3-d]pyrimidin-7-one is CN1CCC(n2c(=O)c(-c3ccccc3Cl)cc3cnc(NC4C5CN(Cc6ccccc6)CC54)nc32)C1.

What is the InChIKey of 2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8-(1-methylpyrrolidin-3-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is XFBSKVDQUPRNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O/c1-35-12-11-21(16-35)37-28-20(13-23(29(37)38)22-9-5-6-10-26(22)31)14-32-30(34-28)33-27-24-17-36(18-25(24)27)15-19-7-3-2-4-8-19/h2-10,13-14,21,24-25,27H,11-12,15-18H2,1H3,(H,32,33,34).

What are the key properties of 2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8-(1-methylpyrrolidin-3-yl)pyrido[2,3-d]pyrimidin-7-one?

2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8-(1-methylpyrrolidin-3-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 527.07 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-6-(2-chlorophenyl)-8-(1-methylpyrrolidin-3-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 11635072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).