N-[4-methyl-3-[5-oxo-2-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

C36H36F3N7O3 — CID 71183727

IUPACN-[4-methyl-3-[5-oxo-2-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)NCCCN4CCCC4)cc3)ncc2C1=O
InChIInChI=1S/C36H36F3N7O3/c1-23-8-11-28(42-33(48)25-6-4-7-26(20-25)36(37,38)39)21-31(23)46-19-14-30-29(34(46)49)22-41-35(44-30)43-27-12-9-24(10-13-27)32(47)40-15-5-18-45-16-2-3-17-45/h4,6-13,20-22H,2-3,5,14-19H2,1H3,(H,40,47)(H,42,48)(H,41,43,44)
InChIKeyLQDFDTOGFMACSQ-UHFFFAOYSA-N
MW671.72 g/mol
LogP6.22
Rot. Bonds10

About N-[4-methyl-3-[5-oxo-2-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[5-oxo-2-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 71183727) has the molecular formula C36H36F3N7O3 and a molecular weight of 671.72 g/mol. Its IUPAC name is N-[4-methyl-3-[5-oxo-2-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[5-oxo-2-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID71183727
Molecular FormulaC36H36F3N7O3
Molecular Weight671.72 g/mol
Exact Mass671.28
IUPAC NameN-[4-methyl-3-[5-oxo-2-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)NCCCN4CCCC4)cc3)ncc2C1=O
InChIInChI=1S/C36H36F3N7O3/c1-23-8-11-28(42-33(48)25-6-4-7-26(20-25)36(37,38)39)21-31(23)46-19-14-30-29(34(46)49)22-41-35(44-30)43-27-12-9-24(10-13-27)32(47)40-15-5-18-45-16-2-3-17-45/h4,6-13,20-22H,2-3,5,14-19H2,1H3,(H,40,47)(H,42,48)(H,41,43,44)
InChIKeyLQDFDTOGFMACSQ-UHFFFAOYSA-N
XLogP6.22
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.72
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-methyl-3-[5-oxo-2-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

Bafetinib
CID 11387605
N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15991573
Pluripotin
CID 12003241
7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
CID 10062694
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
Aminoquinazoline amide, 35
CID 25138148
PDGFRalpha kinase inhibitor 1
CID 129318936
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one
CID 24812717
3-(2-aminoquinazolin-6-yl)-4-methyl-1-(3-(trifluoromethyl)phenyl)pyridin-2(1H)-one
CID 24812719
Unii-zsa4DW7ldj
CID 53354771

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[5-oxo-2-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[5-oxo-2-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 71183727) is N-[4-methyl-3-[5-oxo-2-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[5-oxo-2-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[5-oxo-2-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)NCCCN4CCCC4)cc3)ncc2C1=O.
What is the InChIKey of N-[4-methyl-3-[5-oxo-2-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is LQDFDTOGFMACSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N7O3/c1-23-8-11-28(42-33(48)25-6-4-7-26(20-25)36(37,38)39)21-31(23)46-19-14-30-29(34(46)49)22-41-35(44-30)43-27-12-9-24(10-13-27)32(47)40-15-5-18-45-16-2-3-17-45/h4,6-13,20-22H,2-3,5,14-19H2,1H3,(H,40,47)(H,42,48)(H,41,43,44).
What are the key properties of N-[4-methyl-3-[5-oxo-2-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[5-oxo-2-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 671.72 g/mol, XLogP of 6.22, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[5-oxo-2-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 71183727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).