1-[5-[(Z)-3-[(3R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-3-propan-2-ylpyrazin-2-yl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C59H58ClF3N14O4 — CID 146254546

About 1-[5-[(Z)-3-[(3R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-3-propan-2-ylpyrazin-2-yl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

1-[5-[(Z)-3-[(3R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-3-propan-2-ylpyrazin-2-yl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254546) has the molecular formula C59H58ClF3N14O4 and a molecular weight of 1119.65 g/mol. Its IUPAC name is 1-[5-[(Z)-3-[(3R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-3-propan-2-ylpyrazin-2-yl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[5-[(Z)-3-[(3R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-3-propan-2-ylpyrazin-2-yl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146254546
• Molecular Formula: C59H58ClF3N14O4
• Molecular Weight: 1119.65 g/mol
• Exact Mass: 1118.44
• IUPAC Name: 1-[5-[(Z)-3-[(3R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-3-propan-2-ylpyrazin-2-yl]-6-fluoro-7-(2-fluorophenyl)-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(-c3ncc(/C=C\C(=O)N4C[C@@H](C)N(c5nc(=O)n(-c6c(C)ccnc6C(C)C)c6nc(-c7c(N)cccc7F)c(Cl)cc56)[C@@H](C)C4)nc3C(C)C)c3nc(-c4ccccc4F)c(F)cc23)[C@@H](C)C1
• InChI: InChI=1S/C59H58ClF3N14O4/c1-10-45(78)72-22-23-74(33(7)27-72)53-39-25-43(63)50(37-14-11-12-15-41(37)61)68-55(39)77(59(81)70-53)57-49(31(4)5)67-36(26-66-57)18-19-46(79)73-28-34(8)75(35(9)29-73)56-38-24-40(60)51(47-42(62)16-13-17-44(47)64)69-54(38)76(58(80)71-56)52-32(6)20-21-65-48(52)30(2)3/h10-21,24-26,30-31,33-35H,1,22-23,27-29,64H2,2-9H3/b19-18-/t33-,34-,35+/m0/s1
• InChIKey: RVYMGKMBPJRVLM-YUHLVVFDSA-N
• XLogP: 8.96
• TPSA: 207.35 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	1119.65
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(Z)-3-[(3R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-3-propan-2-ylpyrazin-2-yl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 1-[5-[(Z)-3-[(3R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-3-propan-2-ylpyrazin-2-yl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146254546) is 1-[5-[(Z)-3-[(3R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-3-propan-2-ylpyrazin-2-yl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 1-[5-[(Z)-3-[(3R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-3-propan-2-ylpyrazin-2-yl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 1-[5-[(Z)-3-[(3R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-3-propan-2-ylpyrazin-2-yl]-6-fluoro-7-(2-fluorophenyl)-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(-c3ncc(/C=C\C(=O)N4C[C@@H](C)N(c5nc(=O)n(-c6c(C)ccnc6C(C)C)c6nc(-c7c(N)cccc7F)c(Cl)cc56)[C@@H](C)C4)nc3C(C)C)c3nc(-c4ccccc4F)c(F)cc23)[C@@H](C)C1.

What is the InChIKey of 1-[5-[(Z)-3-[(3R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-3-propan-2-ylpyrazin-2-yl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is RVYMGKMBPJRVLM-YUHLVVFDSA-N. The full InChI is InChI=1S/C59H58ClF3N14O4/c1-10-45(78)72-22-23-74(33(7)27-72)53-39-25-43(63)50(37-14-11-12-15-41(37)61)68-55(39)77(59(81)70-53)57-49(31(4)5)67-36(26-66-57)18-19-46(79)73-28-34(8)75(35(9)29-73)56-38-24-40(60)51(47-42(62)16-13-17-44(47)64)69-54(38)76(58(80)71-56)52-32(6)20-21-65-48(52)30(2)3/h10-21,24-26,30-31,33-35H,1,22-23,27-29,64H2,2-9H3/b19-18-/t33-,34-,35+/m0/s1.

What are the key properties of 1-[5-[(Z)-3-[(3R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-3-propan-2-ylpyrazin-2-yl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

1-[5-[(Z)-3-[(3R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-3-propan-2-ylpyrazin-2-yl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1119.65 g/mol, XLogP of 8.96, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(Z)-3-[(3R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-3-propan-2-ylpyrazin-2-yl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).