(2Z,4E)-N-[2-[[6-(5-carbamoyl-2-fluorophenyl)quinazolin-2-yl]amino]-3-methylphenyl]-N'-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]-N'-methylhexa-2,4-dienediamide

C44H34Cl2FN9O5 — CID 149001861

IUPAC(2Z,4E)-N-[2-[[6-(5-carbamoyl-2-fluorophenyl)quinazolin-2-yl]amino]-3-methylphenyl]-N'-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]-N'-methylhexa-2,4-dienediamide
SMILESCOc1cc(OC)c(Cl)c(-c2cnc3nc(N(C)C(=O)/C=C/C=C\C(=O)Nc4cccc(C)c4Nc4ncc5cc(-c6cc(C(N)=O)ccc6F)ccc5n4)ncc3c2)c1Cl
InChIInChI=1S/C44H34Cl2FN9O5/c1-23-8-7-9-32(40(23)54-43-50-20-26-16-24(13-15-31(26)53-43)29-18-25(41(48)59)12-14-30(29)47)52-35(57)10-5-6-11-36(58)56(2)44-51-22-28-17-27(21-49-42(28)55-44)37-38(45)33(60-3)19-34(61-4)39(37)46/h5-22H,1-4H3,(H2,48,59)(H,52,57)(H,50,53,54)/b10-5-,11-6+
InChIKeyPZURSPZMMOPPFJ-JZKFVHIFSA-N
MW858.72 g/mol
LogP8.63
Rot. Bonds12

About (2Z,4E)-N-[2-[[6-(5-carbamoyl-2-fluorophenyl)quinazolin-2-yl]amino]-3-methylphenyl]-N'-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]-N'-methylhexa-2,4-dienediamide

(2Z,4E)-N-[2-[[6-(5-carbamoyl-2-fluorophenyl)quinazolin-2-yl]amino]-3-methylphenyl]-N'-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]-N'-methylhexa-2,4-dienediamide (PubChem CID 149001861) has the molecular formula C44H34Cl2FN9O5 and a molecular weight of 858.72 g/mol. Its IUPAC name is (2Z,4E)-N-[2-[[6-(5-carbamoyl-2-fluorophenyl)quinazolin-2-yl]amino]-3-methylphenyl]-N'-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]-N'-methylhexa-2,4-dienediamide.

Molecular Properties

Compound Name(2Z,4E)-N-[2-[[6-(5-carbamoyl-2-fluorophenyl)quinazolin-2-yl]amino]-3-methylphenyl]-N'-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]-N'-methylhexa-2,4-dienediamide
PubChem CID149001861
Molecular FormulaC44H34Cl2FN9O5
Molecular Weight858.72 g/mol
Exact Mass857.20
IUPAC Name(2Z,4E)-N-[2-[[6-(5-carbamoyl-2-fluorophenyl)quinazolin-2-yl]amino]-3-methylphenyl]-N'-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]-N'-methylhexa-2,4-dienediamide
SMILESCOc1cc(OC)c(Cl)c(-c2cnc3nc(N(C)C(=O)/C=C/C=C\C(=O)Nc4cccc(C)c4Nc4ncc5cc(-c6cc(C(N)=O)ccc6F)ccc5n4)ncc3c2)c1Cl
InChIInChI=1S/C44H34Cl2FN9O5/c1-23-8-7-9-32(40(23)54-43-50-20-26-16-24(13-15-31(26)53-43)29-18-25(41(48)59)12-14-30(29)47)52-35(57)10-5-6-11-36(58)56(2)44-51-22-28-17-27(21-49-42(28)55-44)37-38(45)33(60-3)19-34(61-4)39(37)46/h5-22H,1-4H3,(H2,48,59)(H,52,57)(H,50,53,54)/b10-5-,11-6+
InChIKeyPZURSPZMMOPPFJ-JZKFVHIFSA-N
XLogP8.63
TPSA187.44 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.72
LogP ≤ 58.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2Z,4E)-N-[2-[[6-(5-carbamoyl-2-fluorophenyl)quinazolin-2-yl]amino]-3-methylphenyl]-N'-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]-N'-methylhexa-2,4-dienediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-N-[2-[[6-(5-carbamoyl-2-fluorophenyl)quinazolin-2-yl]amino]-3-methylphenyl]-N'-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]-N'-methylhexa-2,4-dienediamide?
The IUPAC name of (2Z,4E)-N-[2-[[6-(5-carbamoyl-2-fluorophenyl)quinazolin-2-yl]amino]-3-methylphenyl]-N'-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]-N'-methylhexa-2,4-dienediamide (CID 149001861) is (2Z,4E)-N-[2-[[6-(5-carbamoyl-2-fluorophenyl)quinazolin-2-yl]amino]-3-methylphenyl]-N'-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]-N'-methylhexa-2,4-dienediamide.
What is the SMILES notation for (2Z,4E)-N-[2-[[6-(5-carbamoyl-2-fluorophenyl)quinazolin-2-yl]amino]-3-methylphenyl]-N'-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]-N'-methylhexa-2,4-dienediamide?
The canonical SMILES for (2Z,4E)-N-[2-[[6-(5-carbamoyl-2-fluorophenyl)quinazolin-2-yl]amino]-3-methylphenyl]-N'-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]-N'-methylhexa-2,4-dienediamide is COc1cc(OC)c(Cl)c(-c2cnc3nc(N(C)C(=O)/C=C/C=C\C(=O)Nc4cccc(C)c4Nc4ncc5cc(-c6cc(C(N)=O)ccc6F)ccc5n4)ncc3c2)c1Cl.
What is the InChIKey of (2Z,4E)-N-[2-[[6-(5-carbamoyl-2-fluorophenyl)quinazolin-2-yl]amino]-3-methylphenyl]-N'-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]-N'-methylhexa-2,4-dienediamide?
The InChIKey is PZURSPZMMOPPFJ-JZKFVHIFSA-N. The full InChI is InChI=1S/C44H34Cl2FN9O5/c1-23-8-7-9-32(40(23)54-43-50-20-26-16-24(13-15-31(26)53-43)29-18-25(41(48)59)12-14-30(29)47)52-35(57)10-5-6-11-36(58)56(2)44-51-22-28-17-27(21-49-42(28)55-44)37-38(45)33(60-3)19-34(61-4)39(37)46/h5-22H,1-4H3,(H2,48,59)(H,52,57)(H,50,53,54)/b10-5-,11-6+.
What are the key properties of (2Z,4E)-N-[2-[[6-(5-carbamoyl-2-fluorophenyl)quinazolin-2-yl]amino]-3-methylphenyl]-N'-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]-N'-methylhexa-2,4-dienediamide?
(2Z,4E)-N-[2-[[6-(5-carbamoyl-2-fluorophenyl)quinazolin-2-yl]amino]-3-methylphenyl]-N'-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]-N'-methylhexa-2,4-dienediamide has a molecular weight of 858.72 g/mol, XLogP of 8.63, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-N-[2-[[6-(5-carbamoyl-2-fluorophenyl)quinazolin-2-yl]amino]-3-methylphenyl]-N'-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]-N'-methylhexa-2,4-dienediamide is sourced from PubChem (CID 149001861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).