6-chloro-4-[4-[3-[(3S)-3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-1-yl]-4,4-dimethylcyclohexyl]prop-2-enoyl]piperazin-1-yl]-1-[(1R)-2,2-dimethylcyclohexyl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one

C56H60Cl2F2N10O6 — CID 137289390

About 6-chloro-4-[4-[3-[(3S)-3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-1-yl]-4,4-dimethylcyclohexyl]prop-2-enoyl]piperazin-1-yl]-1-[(1R)-2,2-dimethylcyclohexyl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-4-[4-[3-[(3S)-3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-1-yl]-4,4-dimethylcyclohexyl]prop-2-enoyl]piperazin-1-yl]-1-[(1R)-2,2-dimethylcyclohexyl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 137289390) has the molecular formula C56H60Cl2F2N10O6 and a molecular weight of 1078.06 g/mol. Its IUPAC name is 6-chloro-4-[4-[3-[(3S)-3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-1-yl]-4,4-dimethylcyclohexyl]prop-2-enoyl]piperazin-1-yl]-1-[(1R)-2,2-dimethylcyclohexyl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-[4-[3-[(3S)-3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-1-yl]-4,4-dimethylcyclohexyl]prop-2-enoyl]piperazin-1-yl]-1-[(1R)-2,2-dimethylcyclohexyl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 137289390
• Molecular Formula: C56H60Cl2F2N10O6
• Molecular Weight: 1078.06 g/mol
• Exact Mass: 1076.40
• IUPAC Name: 6-chloro-4-[4-[3-[(3S)-3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-1-yl]-4,4-dimethylcyclohexyl]prop-2-enoyl]piperazin-1-yl]-1-[(1R)-2,2-dimethylcyclohexyl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n([C@H]3CC(C=CC(=O)N4CCN(c5nc(=O)n([C@@H]6CCCCC6(C)C)c6nc(-c7c(O)cccc7F)c(Cl)cc56)CC4)CCC3(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)CC1
• InChI: InChI=1S/C56H60Cl2F2N10O6/c1-6-43(73)65-21-25-67(26-22-65)50-34-31-36(58)48(46-38(60)12-10-14-40(46)72)62-52(34)70(54(76)64-50)42-29-32(18-20-56(42,4)5)16-17-44(74)66-23-27-68(28-24-66)49-33-30-35(57)47(45-37(59)11-9-13-39(45)71)61-51(33)69(53(75)63-49)41-15-7-8-19-55(41,2)3/h6,9-14,16-17,30-32,41-42,71-72H,1,7-8,15,18-29H2,2-5H3/t32?,41-,42+/m1/s1
• InChIKey: UAQSOVPQQSZFRN-VKMRERKYSA-N
• XLogP: 9.47
• TPSA: 183.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.06
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-[3-[(3S)-3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-1-yl]-4,4-dimethylcyclohexyl]prop-2-enoyl]piperazin-1-yl]-1-[(1R)-2,2-dimethylcyclohexyl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-4-[4-[3-[(3S)-3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-1-yl]-4,4-dimethylcyclohexyl]prop-2-enoyl]piperazin-1-yl]-1-[(1R)-2,2-dimethylcyclohexyl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 137289390) is 6-chloro-4-[4-[3-[(3S)-3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-1-yl]-4,4-dimethylcyclohexyl]prop-2-enoyl]piperazin-1-yl]-1-[(1R)-2,2-dimethylcyclohexyl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-4-[4-[3-[(3S)-3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-1-yl]-4,4-dimethylcyclohexyl]prop-2-enoyl]piperazin-1-yl]-1-[(1R)-2,2-dimethylcyclohexyl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-4-[4-[3-[(3S)-3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-1-yl]-4,4-dimethylcyclohexyl]prop-2-enoyl]piperazin-1-yl]-1-[(1R)-2,2-dimethylcyclohexyl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n([C@H]3CC(C=CC(=O)N4CCN(c5nc(=O)n([C@@H]6CCCCC6(C)C)c6nc(-c7c(O)cccc7F)c(Cl)cc56)CC4)CCC3(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)CC1.

What is the InChIKey of 6-chloro-4-[4-[3-[(3S)-3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-1-yl]-4,4-dimethylcyclohexyl]prop-2-enoyl]piperazin-1-yl]-1-[(1R)-2,2-dimethylcyclohexyl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is UAQSOVPQQSZFRN-VKMRERKYSA-N. The full InChI is InChI=1S/C56H60Cl2F2N10O6/c1-6-43(73)65-21-25-67(26-22-65)50-34-31-36(58)48(46-38(60)12-10-14-40(46)72)62-52(34)70(54(76)64-50)42-29-32(18-20-56(42,4)5)16-17-44(74)66-23-27-68(28-24-66)49-33-30-35(57)47(45-37(59)11-9-13-39(45)71)61-51(33)69(53(75)63-49)41-15-7-8-19-55(41,2)3/h6,9-14,16-17,30-32,41-42,71-72H,1,7-8,15,18-29H2,2-5H3/t32?,41-,42+/m1/s1.

What are the key properties of 6-chloro-4-[4-[3-[(3S)-3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-1-yl]-4,4-dimethylcyclohexyl]prop-2-enoyl]piperazin-1-yl]-1-[(1R)-2,2-dimethylcyclohexyl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?

6-chloro-4-[4-[3-[(3S)-3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-1-yl]-4,4-dimethylcyclohexyl]prop-2-enoyl]piperazin-1-yl]-1-[(1R)-2,2-dimethylcyclohexyl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1078.06 g/mol, XLogP of 9.47, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[4-[3-[(3S)-3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-1-yl]-4,4-dimethylcyclohexyl]prop-2-enoyl]piperazin-1-yl]-1-[(1R)-2,2-dimethylcyclohexyl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 137289390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).