7-(2-chloro-6-hydroxyphenyl)-1-[2-[(Z)-6-[4-[6,7-dichloro-1-(2,4-dimethylpentan-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohex-4-en-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C51H55Cl3FN11O5 — CID 146254493

IUPAC7-(2-chloro-6-hydroxyphenyl)-1-[2-[(Z)-6-[4-[6,7-dichloro-1-(2,4-dimethylpentan-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohex-4-en-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C/C=C\C(=O)N3CCN(c4nc(=O)n(C(C(C)C)C(C)C)c5nc(Cl)c(Cl)cc45)CC3)c3nc(-c4c(O)cccc4Cl)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C51H55Cl3FN11O5/c1-9-38(68)63-22-23-64(31(8)26-63)47-33-25-36(55)42(40-34(52)13-11-14-37(40)67)57-48(33)66(51(71)60-47)44-30(7)16-17-56-41(44)29(6)12-10-15-39(69)61-18-20-62(21-19-61)46-32-24-35(53)45(54)58-49(32)65(50(70)59-46)43(27(2)3)28(4)5/h9-11,13-17,24-25,27-29,31,43,67H,1,12,18-23,26H2,2-8H3/b15-10-/t29?,31-/m0/s1
InChIKeyPDYNWQXZVLSXMQ-RFKNJDNSSA-N
MW1027.43 g/mol
LogP8.54
Rot. Bonds12

About 7-(2-chloro-6-hydroxyphenyl)-1-[2-[(Z)-6-[4-[6,7-dichloro-1-(2,4-dimethylpentan-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohex-4-en-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

7-(2-chloro-6-hydroxyphenyl)-1-[2-[(Z)-6-[4-[6,7-dichloro-1-(2,4-dimethylpentan-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohex-4-en-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254493) has the molecular formula C51H55Cl3FN11O5 and a molecular weight of 1027.43 g/mol. Its IUPAC name is 7-(2-chloro-6-hydroxyphenyl)-1-[2-[(Z)-6-[4-[6,7-dichloro-1-(2,4-dimethylpentan-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohex-4-en-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-(2-chloro-6-hydroxyphenyl)-1-[2-[(Z)-6-[4-[6,7-dichloro-1-(2,4-dimethylpentan-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohex-4-en-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID146254493
Molecular FormulaC51H55Cl3FN11O5
Molecular Weight1027.43 g/mol
Exact Mass1025.34
IUPAC Name7-(2-chloro-6-hydroxyphenyl)-1-[2-[(Z)-6-[4-[6,7-dichloro-1-(2,4-dimethylpentan-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohex-4-en-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C/C=C\C(=O)N3CCN(c4nc(=O)n(C(C(C)C)C(C)C)c5nc(Cl)c(Cl)cc45)CC3)c3nc(-c4c(O)cccc4Cl)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C51H55Cl3FN11O5/c1-9-38(68)63-22-23-64(31(8)26-63)47-33-25-36(55)42(40-34(52)13-11-14-37(40)67)57-48(33)66(51(71)60-47)44-30(7)16-17-56-41(44)29(6)12-10-15-39(69)61-18-20-62(21-19-61)46-32-24-35(53)45(54)58-49(32)65(50(70)59-46)43(27(2)3)28(4)5/h9-11,13-17,24-25,27-29,31,43,67H,1,12,18-23,26H2,2-8H3/b15-10-/t29?,31-/m0/s1
InChIKeyPDYNWQXZVLSXMQ-RFKNJDNSSA-N
XLogP8.54
TPSA175.78 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.43
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-(2-chloro-6-hydroxyphenyl)-1-[2-[(Z)-6-[4-[6,7-dichloro-1-(2,4-dimethylpentan-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohex-4-en-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-6-hydroxyphenyl)-1-[2-[(Z)-6-[4-[6,7-dichloro-1-(2,4-dimethylpentan-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohex-4-en-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 7-(2-chloro-6-hydroxyphenyl)-1-[2-[(Z)-6-[4-[6,7-dichloro-1-(2,4-dimethylpentan-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohex-4-en-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146254493) is 7-(2-chloro-6-hydroxyphenyl)-1-[2-[(Z)-6-[4-[6,7-dichloro-1-(2,4-dimethylpentan-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohex-4-en-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-(2-chloro-6-hydroxyphenyl)-1-[2-[(Z)-6-[4-[6,7-dichloro-1-(2,4-dimethylpentan-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohex-4-en-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 7-(2-chloro-6-hydroxyphenyl)-1-[2-[(Z)-6-[4-[6,7-dichloro-1-(2,4-dimethylpentan-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohex-4-en-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-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(-c3c(C)ccnc3C(C)C/C=C\C(=O)N3CCN(c4nc(=O)n(C(C(C)C)C(C)C)c5nc(Cl)c(Cl)cc45)CC3)c3nc(-c4c(O)cccc4Cl)c(F)cc23)[C@@H](C)C1.
What is the InChIKey of 7-(2-chloro-6-hydroxyphenyl)-1-[2-[(Z)-6-[4-[6,7-dichloro-1-(2,4-dimethylpentan-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohex-4-en-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is PDYNWQXZVLSXMQ-RFKNJDNSSA-N. The full InChI is InChI=1S/C51H55Cl3FN11O5/c1-9-38(68)63-22-23-64(31(8)26-63)47-33-25-36(55)42(40-34(52)13-11-14-37(40)67)57-48(33)66(51(71)60-47)44-30(7)16-17-56-41(44)29(6)12-10-15-39(69)61-18-20-62(21-19-61)46-32-24-35(53)45(54)58-49(32)65(50(70)59-46)43(27(2)3)28(4)5/h9-11,13-17,24-25,27-29,31,43,67H,1,12,18-23,26H2,2-8H3/b15-10-/t29?,31-/m0/s1.
What are the key properties of 7-(2-chloro-6-hydroxyphenyl)-1-[2-[(Z)-6-[4-[6,7-dichloro-1-(2,4-dimethylpentan-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohex-4-en-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
7-(2-chloro-6-hydroxyphenyl)-1-[2-[(Z)-6-[4-[6,7-dichloro-1-(2,4-dimethylpentan-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohex-4-en-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1027.43 g/mol, XLogP of 8.54, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-6-hydroxyphenyl)-1-[2-[(Z)-6-[4-[6,7-dichloro-1-(2,4-dimethylpentan-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohex-4-en-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).