6-chloro-4-[(2S)-4-[(Z)-5-[4-[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-oxo-8H-1,6-naphthyridin-8-yl]-1H-pyrazol-5-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(3,5-difluoro-2-pyridinyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one

C57H53Cl2F3N12O4 — CID 146254556

IUPAC6-chloro-4-[(2S)-4-[(Z)-5-[4-[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-oxo-8H-1,6-naphthyridin-8-yl]-1H-pyrazol-5-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(3,5-difluoro-2-pyridinyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(C2=NC(=O)C(c3cn[nH]c3C(C)C/C=C\C(=O)N3CCN(c4nc(=O)n(-c5ccccc5C(C)C)c5nc(-c6ncc(F)cc6F)c(Cl)cc45)[C@@H](C)C3)c3nc(-c4ccccc4F)c(Cl)cc32)[C@@H](C)C1
InChIInChI=1S/C57H53Cl2F3N12O4/c1-7-45(75)70-19-21-72(32(5)28-70)53-37-24-40(58)49(36-15-8-10-16-42(36)61)65-50(37)47(56(77)67-53)39-27-64-69-48(39)31(4)13-12-18-46(76)71-20-22-73(33(6)29-71)54-38-25-41(59)51(52-43(62)23-34(60)26-63-52)66-55(38)74(57(78)68-54)44-17-11-9-14-35(44)30(2)3/h7-12,14-18,23-27,30-33,47H,1,13,19-22,28-29H2,2-6H3,(H,64,69)/b18-12-/t31?,32-,33-,47?/m0/s1
InChIKeyGNTKMNKJTFPKIA-VGHFJXHISA-N
MW1098.03 g/mol
LogP9.40
Rot. Bonds11

About 6-chloro-4-[(2S)-4-[(Z)-5-[4-[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-oxo-8H-1,6-naphthyridin-8-yl]-1H-pyrazol-5-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(3,5-difluoro-2-pyridinyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-4-[(2S)-4-[(Z)-5-[4-[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-oxo-8H-1,6-naphthyridin-8-yl]-1H-pyrazol-5-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(3,5-difluoro-2-pyridinyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254556) has the molecular formula C57H53Cl2F3N12O4 and a molecular weight of 1098.03 g/mol. Its IUPAC name is 6-chloro-4-[(2S)-4-[(Z)-5-[4-[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-oxo-8H-1,6-naphthyridin-8-yl]-1H-pyrazol-5-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(3,5-difluoro-2-pyridinyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-4-[(2S)-4-[(Z)-5-[4-[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-oxo-8H-1,6-naphthyridin-8-yl]-1H-pyrazol-5-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(3,5-difluoro-2-pyridinyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID146254556
Molecular FormulaC57H53Cl2F3N12O4
Molecular Weight1098.03 g/mol
Exact Mass1096.36
IUPAC Name6-chloro-4-[(2S)-4-[(Z)-5-[4-[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-oxo-8H-1,6-naphthyridin-8-yl]-1H-pyrazol-5-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(3,5-difluoro-2-pyridinyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(C2=NC(=O)C(c3cn[nH]c3C(C)C/C=C\C(=O)N3CCN(c4nc(=O)n(-c5ccccc5C(C)C)c5nc(-c6ncc(F)cc6F)c(Cl)cc45)[C@@H](C)C3)c3nc(-c4ccccc4F)c(Cl)cc32)[C@@H](C)C1
InChIInChI=1S/C57H53Cl2F3N12O4/c1-7-45(75)70-19-21-72(32(5)28-70)53-37-24-40(58)49(36-15-8-10-16-42(36)61)65-50(37)47(56(77)67-53)39-27-64-69-48(39)31(4)13-12-18-46(76)71-20-22-73(33(6)29-71)54-38-25-41(59)51(52-43(62)23-34(60)26-63-52)66-55(38)74(57(78)68-54)44-17-11-9-14-35(44)30(2)3/h7-12,14-18,23-27,30-33,47H,1,13,19-22,28-29H2,2-6H3,(H,64,69)/b18-12-/t31?,32-,33-,47?/m0/s1
InChIKeyGNTKMNKJTFPKIA-VGHFJXHISA-N
XLogP9.40
TPSA178.77 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.03
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-chloro-4-[(2S)-4-[(Z)-5-[4-[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-oxo-8H-1,6-naphthyridin-8-yl]-1H-pyrazol-5-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(3,5-difluoro-2-pyridinyl)-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-[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-oxo-8H-1,6-naphthyridin-8-yl]-1H-pyrazol-5-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(3,5-difluoro-2-pyridinyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-4-[(2S)-4-[(Z)-5-[4-[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-oxo-8H-1,6-naphthyridin-8-yl]-1H-pyrazol-5-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(3,5-difluoro-2-pyridinyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 146254556) is 6-chloro-4-[(2S)-4-[(Z)-5-[4-[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-oxo-8H-1,6-naphthyridin-8-yl]-1H-pyrazol-5-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(3,5-difluoro-2-pyridinyl)-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-[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-oxo-8H-1,6-naphthyridin-8-yl]-1H-pyrazol-5-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(3,5-difluoro-2-pyridinyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-4-[(2S)-4-[(Z)-5-[4-[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-oxo-8H-1,6-naphthyridin-8-yl]-1H-pyrazol-5-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(3,5-difluoro-2-pyridinyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(C2=NC(=O)C(c3cn[nH]c3C(C)C/C=C\C(=O)N3CCN(c4nc(=O)n(-c5ccccc5C(C)C)c5nc(-c6ncc(F)cc6F)c(Cl)cc45)[C@@H](C)C3)c3nc(-c4ccccc4F)c(Cl)cc32)[C@@H](C)C1.
What is the InChIKey of 6-chloro-4-[(2S)-4-[(Z)-5-[4-[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-oxo-8H-1,6-naphthyridin-8-yl]-1H-pyrazol-5-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(3,5-difluoro-2-pyridinyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is GNTKMNKJTFPKIA-VGHFJXHISA-N. The full InChI is InChI=1S/C57H53Cl2F3N12O4/c1-7-45(75)70-19-21-72(32(5)28-70)53-37-24-40(58)49(36-15-8-10-16-42(36)61)65-50(37)47(56(77)67-53)39-27-64-69-48(39)31(4)13-12-18-46(76)71-20-22-73(33(6)29-71)54-38-25-41(59)51(52-43(62)23-34(60)26-63-52)66-55(38)74(57(78)68-54)44-17-11-9-14-35(44)30(2)3/h7-12,14-18,23-27,30-33,47H,1,13,19-22,28-29H2,2-6H3,(H,64,69)/b18-12-/t31?,32-,33-,47?/m0/s1.
What are the key properties of 6-chloro-4-[(2S)-4-[(Z)-5-[4-[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-oxo-8H-1,6-naphthyridin-8-yl]-1H-pyrazol-5-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(3,5-difluoro-2-pyridinyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-4-[(2S)-4-[(Z)-5-[4-[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-oxo-8H-1,6-naphthyridin-8-yl]-1H-pyrazol-5-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(3,5-difluoro-2-pyridinyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1098.03 g/mol, XLogP of 9.40, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(2S)-4-[(Z)-5-[4-[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-oxo-8H-1,6-naphthyridin-8-yl]-1H-pyrazol-5-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(3,5-difluoro-2-pyridinyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).