6-chloro-1-[2-[(Z)-6-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-methylphenyl]-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C61H65Cl2F2N11O6 — CID 146254574

About 6-chloro-1-[2-[(Z)-6-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-methylphenyl]-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

6-chloro-1-[2-[(Z)-6-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-methylphenyl]-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254574) has the molecular formula C61H65Cl2F2N11O6 and a molecular weight of 1157.16 g/mol. Its IUPAC name is 6-chloro-1-[2-[(Z)-6-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-methylphenyl]-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-1-[2-[(Z)-6-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-methylphenyl]-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146254574
• Molecular Formula: C61H65Cl2F2N11O6
• Molecular Weight: 1157.16 g/mol
• Exact Mass: 1155.45
• IUPAC Name: 6-chloro-1-[2-[(Z)-6-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-methylphenyl]-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C/C=C\C(=O)N3CCN(c4nc(=O)n(-c5c(CC)cccc5CC)c5nc(N6CC[C@@H](OC)C6)c(Cl)cc45)[C@@H](C)C3)c3nc(-c4cc(F)c(F)cc4O)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C61H65Cl2F2N11O6/c1-9-38-17-14-18-39(10-2)54(38)76-58-44(28-46(63)59(67-58)72-22-21-40(33-72)82-8)56(69-61(76)81)74-26-24-71(32-37(74)7)51(79)20-13-15-34(4)41-19-12-16-35(5)53(41)75-57-43(27-45(62)52(66-57)42-29-47(64)48(65)30-49(42)77)55(68-60(75)80)73-25-23-70(31-36(73)6)50(78)11-3/h11-14,16-20,27-30,34,36-37,40,77H,3,9-10,15,21-26,31-33H2,1-2,4-8H3/b20-13-/t34?,36-,37-,40+/m0/s1
• InChIKey: ZOCPAULSPRMTLY-UAFUMQPYSA-N
• XLogP: 9.50
• TPSA: 175.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.16
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[2-[(Z)-6-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-methylphenyl]-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-1-[2-[(Z)-6-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-methylphenyl]-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146254574) is 6-chloro-1-[2-[(Z)-6-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-methylphenyl]-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-1-[2-[(Z)-6-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-methylphenyl]-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-1-[2-[(Z)-6-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-methylphenyl]-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C/C=C\C(=O)N3CCN(c4nc(=O)n(-c5c(CC)cccc5CC)c5nc(N6CC[C@@H](OC)C6)c(Cl)cc45)[C@@H](C)C3)c3nc(-c4cc(F)c(F)cc4O)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-1-[2-[(Z)-6-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-methylphenyl]-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is ZOCPAULSPRMTLY-UAFUMQPYSA-N. The full InChI is InChI=1S/C61H65Cl2F2N11O6/c1-9-38-17-14-18-39(10-2)54(38)76-58-44(28-46(63)59(67-58)72-22-21-40(33-72)82-8)56(69-61(76)81)74-26-24-71(32-37(74)7)51(79)20-13-15-34(4)41-19-12-16-35(5)53(41)75-57-43(27-45(62)52(66-57)42-29-47(64)48(65)30-49(42)77)55(68-60(75)80)73-25-23-70(31-36(73)6)50(78)11-3/h11-14,16-20,27-30,34,36-37,40,77H,3,9-10,15,21-26,31-33H2,1-2,4-8H3/b20-13-/t34?,36-,37-,40+/m0/s1.

What are the key properties of 6-chloro-1-[2-[(Z)-6-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-methylphenyl]-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

6-chloro-1-[2-[(Z)-6-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-methylphenyl]-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1157.16 g/mol, XLogP of 9.50, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[2-[(Z)-6-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-methylphenyl]-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).