1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine

C28H24F3N7O — CID 24863499

IUPAC1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine
SMILESCNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4ccc(OC)c(C(F)(F)F)c4)nccc23)ncn1
InChIInChI=1S/C28H24F3N7O/c1-16-6-8-19-18(10-12-34-26(19)37-17-7-9-23(39-3)21(13-17)28(29,30)31)25(16)38-27-20(5-4-11-33-27)22-14-24(32-2)36-15-35-22/h4-15H,1-3H3,(H,33,38)(H,34,37)(H,32,35,36)
InChIKeyOLVJSAPZROMFHW-UHFFFAOYSA-N
MW531.54 g/mol
LogP6.95
Rot. Bonds7

About 1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine

1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine (PubChem CID 24863499) has the molecular formula C28H24F3N7O and a molecular weight of 531.54 g/mol. Its IUPAC name is 1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine.

Molecular Properties

Compound Name1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine
PubChem CID24863499
Molecular FormulaC28H24F3N7O
Molecular Weight531.54 g/mol
Exact Mass531.20
IUPAC Name1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine
SMILESCNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4ccc(OC)c(C(F)(F)F)c4)nccc23)ncn1
InChIInChI=1S/C28H24F3N7O/c1-16-6-8-19-18(10-12-34-26(19)37-17-7-9-23(39-3)21(13-17)28(29,30)31)25(16)38-27-20(5-4-11-33-27)22-14-24(32-2)36-15-35-22/h4-15H,1-3H3,(H,33,38)(H,34,37)(H,32,35,36)
InChIKeyOLVJSAPZROMFHW-UHFFFAOYSA-N
XLogP6.95
TPSA96.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine with MolForge

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Related Compounds

Dibenzo[c,f][2,7]naphthyridine, 12
CID 17754398
N2-(2-Methoxyphenethyl)-N4-methyl-N6-(quinolin-6-yl)-1,3,5-triazine-2,4,6-triamine
CID 24767924
4-[4-(4-Methoxyphenyl)piperazin-1-Yl]-2-(Pyridin-2-Yl)quinazoline
CID 58279815
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-pyridin-3-ylquinazolin-4-amine
CID 3234673
4-amino-6-[[(1S)-1-(6-fluoro-4-methoxy-3-phenylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 49872831
1-[4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinazolin-6-yloxyphenyl)urea
CID 134294508
N4-[2-(2-methoxyphenyl)ethyl]quinazoline-4,6-diamine
CID 509545
N-(4-methoxyphenyl)-2-pyridin-4-ylquinazolin-4-amine
CID 877998
Lut-014
CID 138319775
6-Ethyl-5-{3-[3-(Isoquinolin-5-Yl)-5-Methoxyphenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine
CID 71560296
2-Amino-N-[4-Methoxy-3-(Trifluoromethyl)phenyl]-4-Methyl-3-[2-(Methylamino)quinazolin-6-Yl]benzamide
CID 86583042
6-[(3-Fluoro-4-methoxy-anilino)methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine
CID 472849

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine?
The IUPAC name of 1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine (CID 24863499) is 1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine.
What is the SMILES notation for 1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine?
The canonical SMILES for 1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine is CNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4ccc(OC)c(C(F)(F)F)c4)nccc23)ncn1.
What is the InChIKey of 1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine?
The InChIKey is OLVJSAPZROMFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O/c1-16-6-8-19-18(10-12-34-26(19)37-17-7-9-23(39-3)21(13-17)28(29,30)31)25(16)38-27-20(5-4-11-33-27)22-14-24(32-2)36-15-35-22/h4-15H,1-3H3,(H,33,38)(H,34,37)(H,32,35,36).
What are the key properties of 1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine?
1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine has a molecular weight of 531.54 g/mol, XLogP of 6.95, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 24863499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).