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

C56H62Cl2FN13O4 — CID 146254481

IUPAC6-chloro-4-[(2S)-4-[(Z)-3-[3-[6-chloro-7-[methyl(propan-2-yl)amino]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(3,5-diethyl-1H-pyrazol-4-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3cccc(/C=C\C(=O)N4CCN(c5nc(=O)n(-c6c(CC)n[nH]c6CC)c6nc(-c7ccccc7F)c(Cl)cc56)[C@@H](C)C4)c3C(C)C)c3nc(N(C)C(C)C)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C56H62Cl2FN13O4/c1-11-42-49(43(12-2)65-64-42)72-52-37(27-39(57)48(60-52)36-18-14-15-19-41(36)59)50(63-56(72)76)70-26-24-68(30-34(70)9)46(74)22-21-35-17-16-20-44(47(35)31(4)5)71-53-38(28-40(58)54(61-53)66(10)32(6)7)51(62-55(71)75)69-25-23-67(29-33(69)8)45(73)13-3/h13-22,27-28,31-34H,3,11-12,23-26,29-30H2,1-2,4-10H3,(H,64,65)/b22-21-/t33-,34-/m0/s1
InChIKeyFPIJSHMZVAOIKB-USCXNOTRSA-N
MW1071.10 g/mol
LogP8.78
Rot. Bonds13

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

6-chloro-4-[(2S)-4-[(Z)-3-[3-[6-chloro-7-[methyl(propan-2-yl)amino]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(3,5-diethyl-1H-pyrazol-4-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254481) has the molecular formula C56H62Cl2FN13O4 and a molecular weight of 1071.10 g/mol. Its IUPAC name is 6-chloro-4-[(2S)-4-[(Z)-3-[3-[6-chloro-7-[methyl(propan-2-yl)amino]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(3,5-diethyl-1H-pyrazol-4-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-4-[(2S)-4-[(Z)-3-[3-[6-chloro-7-[methyl(propan-2-yl)amino]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(3,5-diethyl-1H-pyrazol-4-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID146254481
Molecular FormulaC56H62Cl2FN13O4
Molecular Weight1071.10 g/mol
Exact Mass1069.44
IUPAC Name6-chloro-4-[(2S)-4-[(Z)-3-[3-[6-chloro-7-[methyl(propan-2-yl)amino]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(3,5-diethyl-1H-pyrazol-4-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3cccc(/C=C\C(=O)N4CCN(c5nc(=O)n(-c6c(CC)n[nH]c6CC)c6nc(-c7ccccc7F)c(Cl)cc56)[C@@H](C)C4)c3C(C)C)c3nc(N(C)C(C)C)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C56H62Cl2FN13O4/c1-11-42-49(43(12-2)65-64-42)72-52-37(27-39(57)48(60-52)36-18-14-15-19-41(36)59)50(63-56(72)76)70-26-24-68(30-34(70)9)46(74)22-21-35-17-16-20-44(47(35)31(4)5)71-53-38(28-40(58)54(61-53)66(10)32(6)7)51(62-55(71)75)69-25-23-67(29-33(69)8)45(73)13-3/h13-22,27-28,31-34H,3,11-12,23-26,29-30H2,1-2,4-10H3,(H,64,65)/b22-21-/t33-,34-/m0/s1
InChIKeyFPIJSHMZVAOIKB-USCXNOTRSA-N
XLogP8.78
TPSA174.58 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.10
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-chloro-4-[(2S)-4-[(Z)-3-[3-[6-chloro-7-[methyl(propan-2-yl)amino]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(3,5-diethyl-1H-pyrazol-4-yl)-7-(2-fluorophenyl)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)-3-[3-[6-chloro-7-[methyl(propan-2-yl)amino]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(3,5-diethyl-1H-pyrazol-4-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-4-[(2S)-4-[(Z)-3-[3-[6-chloro-7-[methyl(propan-2-yl)amino]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(3,5-diethyl-1H-pyrazol-4-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 146254481) is 6-chloro-4-[(2S)-4-[(Z)-3-[3-[6-chloro-7-[methyl(propan-2-yl)amino]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(3,5-diethyl-1H-pyrazol-4-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-4-[(2S)-4-[(Z)-3-[3-[6-chloro-7-[methyl(propan-2-yl)amino]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(3,5-diethyl-1H-pyrazol-4-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-4-[(2S)-4-[(Z)-3-[3-[6-chloro-7-[methyl(propan-2-yl)amino]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(3,5-diethyl-1H-pyrazol-4-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3cccc(/C=C\C(=O)N4CCN(c5nc(=O)n(-c6c(CC)n[nH]c6CC)c6nc(-c7ccccc7F)c(Cl)cc56)[C@@H](C)C4)c3C(C)C)c3nc(N(C)C(C)C)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 6-chloro-4-[(2S)-4-[(Z)-3-[3-[6-chloro-7-[methyl(propan-2-yl)amino]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(3,5-diethyl-1H-pyrazol-4-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is FPIJSHMZVAOIKB-USCXNOTRSA-N. The full InChI is InChI=1S/C56H62Cl2FN13O4/c1-11-42-49(43(12-2)65-64-42)72-52-37(27-39(57)48(60-52)36-18-14-15-19-41(36)59)50(63-56(72)76)70-26-24-68(30-34(70)9)46(74)22-21-35-17-16-20-44(47(35)31(4)5)71-53-38(28-40(58)54(61-53)66(10)32(6)7)51(62-55(71)75)69-25-23-67(29-33(69)8)45(73)13-3/h13-22,27-28,31-34H,3,11-12,23-26,29-30H2,1-2,4-10H3,(H,64,65)/b22-21-/t33-,34-/m0/s1.
What are the key properties of 6-chloro-4-[(2S)-4-[(Z)-3-[3-[6-chloro-7-[methyl(propan-2-yl)amino]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(3,5-diethyl-1H-pyrazol-4-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-4-[(2S)-4-[(Z)-3-[3-[6-chloro-7-[methyl(propan-2-yl)amino]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(3,5-diethyl-1H-pyrazol-4-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1071.10 g/mol, XLogP of 8.78, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(2S)-4-[(Z)-3-[3-[6-chloro-7-[methyl(propan-2-yl)amino]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(3,5-diethyl-1H-pyrazol-4-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).