6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(1-methylcyclopropyl)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-cyclopentyl-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidin-2-one

C61H63Cl2FN10O5 — CID 146254575

About 6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(1-methylcyclopropyl)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-cyclopentyl-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(1-methylcyclopropyl)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-cyclopentyl-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254575) has the molecular formula C61H63Cl2FN10O5 and a molecular weight of 1106.14 g/mol. Its IUPAC name is 6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(1-methylcyclopropyl)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-cyclopentyl-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(1-methylcyclopropyl)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-cyclopentyl-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146254575
• Molecular Formula: C61H63Cl2FN10O5
• Molecular Weight: 1106.14 g/mol
• Exact Mass: 1104.43
• IUPAC Name: 6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(1-methylcyclopropyl)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-cyclopentyl-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3ccc(/C=C\C(=O)N4CCN(c5nc(=O)n(-c6c(CC)cccc6CC)c6nc(C7CCCC7)c(Cl)cc56)[C@@H](C)C4)cc3C3(C)CC3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C61H63Cl2FN10O5/c1-7-38-16-12-17-39(8-2)54(38)74-58-42(31-44(62)52(65-58)40-14-10-11-15-40)56(68-60(74)79)72-29-27-70(34-36(72)5)50(77)23-21-37-20-22-47(43(30-37)61(6)24-25-61)73-57-41(32-45(63)53(66-57)51-46(64)18-13-19-48(51)75)55(67-59(73)78)71-28-26-69(33-35(71)4)49(76)9-3/h9,12-13,16-23,30-32,35-36,40,75H,3,7-8,10-11,14-15,24-29,33-34H2,1-2,4-6H3/b23-21-/t35-,36-/m0/s1
• InChIKey: NPWCNYDYFLAGLP-WJLKOTKBSA-N
• XLogP: 10.50
• TPSA: 162.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.14
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(1-methylcyclopropyl)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-cyclopentyl-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(1-methylcyclopropyl)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-cyclopentyl-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 146254575) is 6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(1-methylcyclopropyl)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-cyclopentyl-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(1-methylcyclopropyl)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-cyclopentyl-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(1-methylcyclopropyl)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-cyclopentyl-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccc(/C=C\C(=O)N4CCN(c5nc(=O)n(-c6c(CC)cccc6CC)c6nc(C7CCCC7)c(Cl)cc56)[C@@H](C)C4)cc3C3(C)CC3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(1-methylcyclopropyl)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-cyclopentyl-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is NPWCNYDYFLAGLP-WJLKOTKBSA-N. The full InChI is InChI=1S/C61H63Cl2FN10O5/c1-7-38-16-12-17-39(8-2)54(38)74-58-42(31-44(62)52(65-58)40-14-10-11-15-40)56(68-60(74)79)72-29-27-70(34-36(72)5)50(77)23-21-37-20-22-47(43(30-37)61(6)24-25-61)73-57-41(32-45(63)53(66-57)51-46(64)18-13-19-48(51)75)55(67-59(73)78)71-28-26-69(33-35(71)4)49(76)9-3/h9,12-13,16-23,30-32,35-36,40,75H,3,7-8,10-11,14-15,24-29,33-34H2,1-2,4-6H3/b23-21-/t35-,36-/m0/s1.

What are the key properties of 6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(1-methylcyclopropyl)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-cyclopentyl-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidin-2-one?

6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(1-methylcyclopropyl)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-cyclopentyl-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1106.14 g/mol, XLogP of 10.50, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(1-methylcyclopropyl)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-cyclopentyl-1-(2,6-diethylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).