6-(4-fluorophenyl)-2-N-[[6-(2-methylimidazol-1-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine

C29H25F4N7 — CID 91252144

IUPAC6-(4-fluorophenyl)-2-N-[[6-(2-methylimidazol-1-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCc1nccn1C1=CC(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)=CCC=C1
InChIInChI=1S/C29H25F4N7/c1-18-34-14-15-40(18)22-5-3-2-4-19(16-22)17-35-27-37-24-11-10-23(20-6-8-21(30)9-7-20)36-25(24)26(38-27)39-28(12-13-28)29(31,32)33/h3-11,14-16H,2,12-13,17H2,1H3,(H2,35,37,38,39)
InChIKeyLRDUWRRTVGQZER-UHFFFAOYSA-N
MW547.56 g/mol
LogP6.68
Rot. Bonds7

About 6-(4-fluorophenyl)-2-N-[[6-(2-methylimidazol-1-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine

6-(4-fluorophenyl)-2-N-[[6-(2-methylimidazol-1-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 91252144) has the molecular formula C29H25F4N7 and a molecular weight of 547.56 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-N-[[6-(2-methylimidazol-1-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-N-[[6-(2-methylimidazol-1-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine
PubChem CID91252144
Molecular FormulaC29H25F4N7
Molecular Weight547.56 g/mol
Exact Mass547.21
IUPAC Name6-(4-fluorophenyl)-2-N-[[6-(2-methylimidazol-1-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCc1nccn1C1=CC(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)=CCC=C1
InChIInChI=1S/C29H25F4N7/c1-18-34-14-15-40(18)22-5-3-2-4-19(16-22)17-35-27-37-24-11-10-23(20-6-8-21(30)9-7-20)36-25(24)26(38-27)39-28(12-13-28)29(31,32)33/h3-11,14-16H,2,12-13,17H2,1H3,(H2,35,37,38,39)
InChIKeyLRDUWRRTVGQZER-UHFFFAOYSA-N
XLogP6.68
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.56
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(4-fluorophenyl)-2-N-[[6-(2-methylimidazol-1-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine with MolForge

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Related Compounds

6-(4-fluorophenyl)-2-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 58275416
4-chloro-3-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
CID 44621898
N-[2-chloro-5-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]phenyl]methanesulfonamide
CID 67162584
N-[2-fluoro-5-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]phenyl]methanesulfonamide
CID 67161822
3-chloro-5-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
CID 44621694
6-(4-fluorophenyl)-2-[[(1R)-1-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidine
CID 58275316
3-chloro-5-[[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfinamide
CID 70927244
CID 160712760
CID 160712760
4-[2-[(3-chloro-5-sulfamoylphenyl)methylamino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 44622555
6-(6-propan-2-yloxy-3-pyridinyl)-2-N-[(4-pyrazol-1-ylcyclohexa-1,5-dien-1-yl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 91343419
6-(4-methoxy-3-methylsulfonylphenyl)-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 45108127
6-[6-(cyclopropylamino)-5-fluoro-3-pyridinyl]-2-N-[2-[4-(1,2,4-triazol-1-yl)phenyl]propan-2-yl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 91399273

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-N-[[6-(2-methylimidazol-1-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 6-(4-fluorophenyl)-2-N-[[6-(2-methylimidazol-1-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine (CID 91252144) is 6-(4-fluorophenyl)-2-N-[[6-(2-methylimidazol-1-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-fluorophenyl)-2-N-[[6-(2-methylimidazol-1-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-fluorophenyl)-2-N-[[6-(2-methylimidazol-1-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine is Cc1nccn1C1=CC(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)=CCC=C1.
What is the InChIKey of 6-(4-fluorophenyl)-2-N-[[6-(2-methylimidazol-1-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is LRDUWRRTVGQZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N7/c1-18-34-14-15-40(18)22-5-3-2-4-19(16-22)17-35-27-37-24-11-10-23(20-6-8-21(30)9-7-20)36-25(24)26(38-27)39-28(12-13-28)29(31,32)33/h3-11,14-16H,2,12-13,17H2,1H3,(H2,35,37,38,39).
What are the key properties of 6-(4-fluorophenyl)-2-N-[[6-(2-methylimidazol-1-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
6-(4-fluorophenyl)-2-N-[[6-(2-methylimidazol-1-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 547.56 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-N-[[6-(2-methylimidazol-1-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 91252144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).