2-[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]-5-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile

C59H52Cl2F2N12O6 — CID 146254562

About 2-[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]-5-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile

2-[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]-5-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile (PubChem CID 146254562) has the molecular formula C59H52Cl2F2N12O6 and a molecular weight of 1134.04 g/mol. Its IUPAC name is 2-[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]-5-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[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]-5-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
• PubChem CID: 146254562
• Molecular Formula: C59H52Cl2F2N12O6
• Molecular Weight: 1134.04 g/mol
• Exact Mass: 1132.35
• IUPAC Name: 2-[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]-5-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3ccc(/C=C\C(=O)N4CCN(c5nc(=O)n(-c6c(C)ccnc6C(C)C)c6nc(-c7cc(OC)ccc7F)c(Cl)cc56)[C@@H](C)C4)cc3C#N)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C59H52Cl2F2N12O6/c1-8-47(77)70-20-22-72(33(5)29-70)54-39-27-42(61)52(49-44(63)10-9-11-46(49)76)67-56(39)74(58(79)68-54)45-16-12-35(24-36(45)28-64)13-17-48(78)71-21-23-73(34(6)30-71)55-40-26-41(60)51(38-25-37(81-7)14-15-43(38)62)66-57(40)75(59(80)69-55)53-32(4)18-19-65-50(53)31(2)3/h8-19,24-27,31,33-34,76H,1,20-23,29-30H2,2-7H3/b17-13-/t33-,34-/m0/s1
• InChIKey: SGQRQAGATAOKEI-LKSZLXGESA-N
• XLogP: 9.18
• TPSA: 208.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.04
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[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]-5-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile?

The IUPAC name of 2-[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]-5-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile (CID 146254562) is 2-[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]-5-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile.

What is the SMILES notation for 2-[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]-5-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile?

The canonical SMILES for 2-[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]-5-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccc(/C=C\C(=O)N4CCN(c5nc(=O)n(-c6c(C)ccnc6C(C)C)c6nc(-c7cc(OC)ccc7F)c(Cl)cc56)[C@@H](C)C4)cc3C#N)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 2-[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]-5-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile?

The InChIKey is SGQRQAGATAOKEI-LKSZLXGESA-N. The full InChI is InChI=1S/C59H52Cl2F2N12O6/c1-8-47(77)70-20-22-72(33(5)29-70)54-39-27-42(61)52(49-44(63)10-9-11-46(49)76)67-56(39)74(58(79)68-54)45-16-12-35(24-36(45)28-64)13-17-48(78)71-21-23-73(34(6)30-71)55-40-26-41(60)51(38-25-37(81-7)14-15-43(38)62)66-57(40)75(59(80)69-55)53-32(4)18-19-65-50(53)31(2)3/h8-19,24-27,31,33-34,76H,1,20-23,29-30H2,2-7H3/b17-13-/t33-,34-/m0/s1.

What are the key properties of 2-[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]-5-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile?

2-[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]-5-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 1134.04 g/mol, XLogP of 9.18, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]-5-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 146254562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).