6-chloro-4-[(2S)-4-[(Z)-5-[4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-1H-pyrrol-3-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(2-fluoro-5-methoxyphenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one

C59H57Cl2F2N11O5 — CID 146254558

IUPAC6-chloro-4-[(2S)-4-[(Z)-5-[4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-1H-pyrrol-3-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(2-fluoro-5-methoxyphenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c[nH]cc3C(C)C/C=C\C(=O)N3CCN(c4nc(=O)n(-c5ccccc5C(C)C)c5nc(-c6cc(OC)ccc6F)c(Cl)cc45)[C@@H](C)C3)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C59H57Cl2F2N11O5/c1-8-50(75)69-22-24-71(35(5)31-69)55-42-27-44(60)52(39-16-9-11-17-46(39)62)65-57(42)74(59(78)68-55)49-30-64-29-43(49)34(4)14-13-19-51(76)70-23-25-72(36(6)32-70)54-41-28-45(61)53(40-26-37(79-7)20-21-47(40)63)66-56(41)73(58(77)67-54)48-18-12-10-15-38(48)33(2)3/h8-13,15-21,26-30,33-36,64H,1,14,22-25,31-32H2,2-7H3/b19-13-/t34?,35-,36-/m0/s1
InChIKeyKIYVZKMCEDSEMR-BNTONHRESA-N
MW1109.08 g/mol
LogP10.26
Rot. Bonds13

About 6-chloro-4-[(2S)-4-[(Z)-5-[4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-1H-pyrrol-3-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(2-fluoro-5-methoxyphenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-4-[(2S)-4-[(Z)-5-[4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-1H-pyrrol-3-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(2-fluoro-5-methoxyphenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254558) has the molecular formula C59H57Cl2F2N11O5 and a molecular weight of 1109.08 g/mol. Its IUPAC name is 6-chloro-4-[(2S)-4-[(Z)-5-[4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-1H-pyrrol-3-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(2-fluoro-5-methoxyphenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-4-[(2S)-4-[(Z)-5-[4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-1H-pyrrol-3-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(2-fluoro-5-methoxyphenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID146254558
Molecular FormulaC59H57Cl2F2N11O5
Molecular Weight1109.08 g/mol
Exact Mass1107.39
IUPAC Name6-chloro-4-[(2S)-4-[(Z)-5-[4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-1H-pyrrol-3-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(2-fluoro-5-methoxyphenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c[nH]cc3C(C)C/C=C\C(=O)N3CCN(c4nc(=O)n(-c5ccccc5C(C)C)c5nc(-c6cc(OC)ccc6F)c(Cl)cc45)[C@@H](C)C3)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C59H57Cl2F2N11O5/c1-8-50(75)69-22-24-71(35(5)31-69)55-42-27-44(60)52(39-16-9-11-17-46(39)62)65-57(42)74(59(78)68-55)49-30-64-29-43(49)34(4)14-13-19-51(76)70-23-25-72(36(6)32-70)54-41-28-45(61)53(40-26-37(79-7)20-21-47(40)63)66-56(41)73(58(77)67-54)48-18-12-10-15-38(48)33(2)3/h8-13,15-21,26-30,33-36,64H,1,14,22-25,31-32H2,2-7H3/b19-13-/t34?,35-,36-/m0/s1
InChIKeyKIYVZKMCEDSEMR-BNTONHRESA-N
XLogP10.26
TPSA167.68 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.08
LogP ≤ 510.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6-chloro-4-[(2S)-4-[(Z)-5-[4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-1H-pyrrol-3-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(2-fluoro-5-methoxyphenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(2S)-4-[(Z)-5-[4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-1H-pyrrol-3-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(2-fluoro-5-methoxyphenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-4-[(2S)-4-[(Z)-5-[4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-1H-pyrrol-3-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(2-fluoro-5-methoxyphenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 146254558) is 6-chloro-4-[(2S)-4-[(Z)-5-[4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-1H-pyrrol-3-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(2-fluoro-5-methoxyphenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-4-[(2S)-4-[(Z)-5-[4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-1H-pyrrol-3-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(2-fluoro-5-methoxyphenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-4-[(2S)-4-[(Z)-5-[4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-1H-pyrrol-3-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(2-fluoro-5-methoxyphenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c[nH]cc3C(C)C/C=C\C(=O)N3CCN(c4nc(=O)n(-c5ccccc5C(C)C)c5nc(-c6cc(OC)ccc6F)c(Cl)cc45)[C@@H](C)C3)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 6-chloro-4-[(2S)-4-[(Z)-5-[4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-1H-pyrrol-3-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(2-fluoro-5-methoxyphenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is KIYVZKMCEDSEMR-BNTONHRESA-N. The full InChI is InChI=1S/C59H57Cl2F2N11O5/c1-8-50(75)69-22-24-71(35(5)31-69)55-42-27-44(60)52(39-16-9-11-17-46(39)62)65-57(42)74(59(78)68-55)49-30-64-29-43(49)34(4)14-13-19-51(76)70-23-25-72(36(6)32-70)54-41-28-45(61)53(40-26-37(79-7)20-21-47(40)63)66-56(41)73(58(77)67-54)48-18-12-10-15-38(48)33(2)3/h8-13,15-21,26-30,33-36,64H,1,14,22-25,31-32H2,2-7H3/b19-13-/t34?,35-,36-/m0/s1.
What are the key properties of 6-chloro-4-[(2S)-4-[(Z)-5-[4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-1H-pyrrol-3-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(2-fluoro-5-methoxyphenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-4-[(2S)-4-[(Z)-5-[4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-1H-pyrrol-3-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(2-fluoro-5-methoxyphenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1109.08 g/mol, XLogP of 10.26, 13 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)-5-[4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-1H-pyrrol-3-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(2-fluoro-5-methoxyphenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).