4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2R,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one

C61H59ClF3N13O4 — CID 146254540

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

4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2R,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254540) has the molecular formula C61H59ClF3N13O4 and a molecular weight of 1130.68 g/mol. Its IUPAC name is 4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2R,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2R,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146254540
• Molecular Formula: C61H59ClF3N13O4
• Molecular Weight: 1130.68 g/mol
• Exact Mass: 1129.45
• IUPAC Name: 4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2R,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1C[C@@H](C)N(c2nc(=O)n(-c3c(C)cc(/C=C\C(=O)N4CCN(c5nc(=O)n(-c6c(C)ccnc6C6CC6)c6nc(-c7ccccc7F)c(F)cc56)[C@@H](C)C4)nc3C(C)C)c3nc(-c4c(N)cccc4F)c(Cl)cc23)[C@H](C)C1
• InChI: InChI=1S/C61H59ClF3N13O4/c1-9-47(79)74-29-35(7)76(36(8)30-74)59-40-26-42(62)53(49-44(64)15-12-16-46(49)66)70-57(40)78(61(82)72-59)55-33(5)25-38(68-50(55)31(2)3)19-20-48(80)73-23-24-75(34(6)28-73)56-41-27-45(65)52(39-13-10-11-14-43(39)63)69-58(41)77(60(81)71-56)54-32(4)21-22-67-51(54)37-17-18-37/h9-16,19-22,25-27,31,34-37H,1,17-18,23-24,28-30,66H2,2-8H3/b20-19-/t34-,35+,36+/m0/s1
• InChIKey: HGOQHLLCKPATSV-KRKXYDIISA-N
• XLogP: 9.63
• TPSA: 194.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.68
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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 4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2R,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2R,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 146254540) is 4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2R,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2R,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@@H](C)N(c2nc(=O)n(-c3c(C)cc(/C=C\C(=O)N4CCN(c5nc(=O)n(-c6c(C)ccnc6C6CC6)c6nc(-c7ccccc7F)c(F)cc56)[C@@H](C)C4)nc3C(C)C)c3nc(-c4c(N)cccc4F)c(Cl)cc23)[C@H](C)C1.

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

The InChIKey is HGOQHLLCKPATSV-KRKXYDIISA-N. The full InChI is InChI=1S/C61H59ClF3N13O4/c1-9-47(79)74-29-35(7)76(36(8)30-74)59-40-26-42(62)53(49-44(64)15-12-16-46(49)66)70-57(40)78(61(82)72-59)55-33(5)25-38(68-50(55)31(2)3)19-20-48(80)73-23-24-75(34(6)28-73)56-41-27-45(65)52(39-13-10-11-14-43(39)63)69-58(41)77(60(81)71-56)54-32(4)21-22-67-51(54)37-17-18-37/h9-16,19-22,25-27,31,34-37H,1,17-18,23-24,28-30,66H2,2-8H3/b20-19-/t34-,35+,36+/m0/s1.

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

4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2R,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1130.68 g/mol, XLogP of 9.63, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2R,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).