1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide

C33H28F2N6O4 — CID 67476297

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCOc1ccc(CCNc2ncnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc23)cc1OC
InChIInChI=1S/C33H28F2N6O4/c1-44-29-10-7-22(16-30(29)45-2)11-13-37-31-24-14-21(6-9-28(24)39-19-40-31)4-3-12-38-32(42)25-17-36-20-41(33(25)43)18-23-5-8-26(34)27(35)15-23/h5-10,14-17,19-20H,11-13,18H2,1-2H3,(H,38,42)(H,37,39,40)
InChIKeyARXNUGIREGBOFD-UHFFFAOYSA-N
MW610.62 g/mol
LogP3.97
Rot. Bonds10

About 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67476297) has the molecular formula C33H28F2N6O4 and a molecular weight of 610.62 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
PubChem CID67476297
Molecular FormulaC33H28F2N6O4
Molecular Weight610.62 g/mol
Exact Mass610.21
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCOc1ccc(CCNc2ncnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc23)cc1OC
InChIInChI=1S/C33H28F2N6O4/c1-44-29-10-7-22(16-30(29)45-2)11-13-37-31-24-14-21(6-9-28(24)39-19-40-31)4-3-12-38-32(42)25-17-36-20-41(33(25)43)18-23-5-8-26(34)27(35)15-23/h5-10,14-17,19-20H,11-13,18H2,1-2H3,(H,38,42)(H,37,39,40)
InChIKeyARXNUGIREGBOFD-UHFFFAOYSA-N
XLogP3.97
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.62
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide with MolForge

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Related Compounds

CID 11730367
CID 11730367
CID 45137538
CID 45137538
CID 66763877
CID 66763877
CID 3233241
CID 3233241
CID 3233865
CID 3233865
CID 11081393
CID 11081393
CID 44142046
CID 44142046
CID 71493898
CID 71493898
CID 134145670
CID 134145670
CID 701177
CID 701177
CID 67476162
CID 67476162
CID 67476163
CID 67476163

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (CID 67476297) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is COc1ccc(CCNc2ncnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc23)cc1OC.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is ARXNUGIREGBOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N6O4/c1-44-29-10-7-22(16-30(29)45-2)11-13-37-31-24-14-21(6-9-28(24)39-19-40-31)4-3-12-38-32(42)25-17-36-20-41(33(25)43)18-23-5-8-26(34)27(35)15-23/h5-10,14-17,19-20H,11-13,18H2,1-2H3,(H,38,42)(H,37,39,40).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 610.62 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67476297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).