2-[[3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-(2-chlorophenyl)-8-cyclopropylpyrido[2,3-d]pyrimidin-7-one

C27H24ClN5O3S — CID 11519425

About 2-[[3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-(2-chlorophenyl)-8-cyclopropylpyrido[2,3-d]pyrimidin-7-one

2-[[3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-(2-chlorophenyl)-8-cyclopropylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 11519425) has the molecular formula C27H24ClN5O3S and a molecular weight of 534.04 g/mol. Its IUPAC name is 2-[[3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-(2-chlorophenyl)-8-cyclopropylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[[3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-(2-chlorophenyl)-8-cyclopropylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 11519425
• Molecular Formula: C27H24ClN5O3S
• Molecular Weight: 534.04 g/mol
• Exact Mass: 533.13
• IUPAC Name: 2-[[3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-(2-chlorophenyl)-8-cyclopropylpyrido[2,3-d]pyrimidin-7-one
• SMILES: O=c1c(-c2ccccc2Cl)cc2cnc(NC3C4CN(S(=O)(=O)c5ccccc5)CC43)nc2n1C1CC1
• InChI: InChI=1S/C27H24ClN5O3S/c28-23-9-5-4-8-19(23)20-12-16-13-29-27(31-25(16)33(26(20)34)17-10-11-17)30-24-21-14-32(15-22(21)24)37(35,36)18-6-2-1-3-7-18/h1-9,12-13,17,21-22,24H,10-11,14-15H2,(H,29,30,31)
• InChIKey: GCVCMWZPTVBOTA-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.04
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-(2-chlorophenyl)-8-cyclopropylpyrido[2,3-d]pyrimidin-7-one (CID 11519425) is 2-[[3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-(2-chlorophenyl)-8-cyclopropylpyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 2-[[3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-(2-chlorophenyl)-8-cyclopropylpyrido[2,3-d]pyrimidin-7-one is O=c1c(-c2ccccc2Cl)cc2cnc(NC3C4CN(S(=O)(=O)c5ccccc5)CC43)nc2n1C1CC1.

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

The InChIKey is GCVCMWZPTVBOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O3S/c28-23-9-5-4-8-19(23)20-12-16-13-29-27(31-25(16)33(26(20)34)17-10-11-17)30-24-21-14-32(15-22(21)24)37(35,36)18-6-2-1-3-7-18/h1-9,12-13,17,21-22,24H,10-11,14-15H2,(H,29,30,31).

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

2-[[3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-(2-chlorophenyl)-8-cyclopropylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 534.04 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-(2-chlorophenyl)-8-cyclopropylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 11519425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).