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

C27H21F3N6O — CID 67435945

IUPAC1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine
SMILESCOc1ccc(Nc2nccc3c(Nc4ncccc4-c4ccncn4)c(C)ccc23)cc1C(F)(F)F
InChIInChI=1S/C27H21F3N6O/c1-16-5-7-19-18(24(16)36-26-20(4-3-11-32-26)22-10-12-31-15-34-22)9-13-33-25(19)35-17-6-8-23(37-2)21(14-17)27(28,29)30/h3-15H,1-2H3,(H,32,36)(H,33,35)
InChIKeyILFATCNLXYCRNB-UHFFFAOYSA-N
MW502.50 g/mol
LogP6.91
Rot. Bonds6

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

1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine (PubChem CID 67435945) has the molecular formula C27H21F3N6O and a molecular weight of 502.50 g/mol. Its IUPAC name is 1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine.

Molecular Properties

Compound Name1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine
PubChem CID67435945
Molecular FormulaC27H21F3N6O
Molecular Weight502.50 g/mol
Exact Mass502.17
IUPAC Name1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine
SMILESCOc1ccc(Nc2nccc3c(Nc4ncccc4-c4ccncn4)c(C)ccc23)cc1C(F)(F)F
InChIInChI=1S/C27H21F3N6O/c1-16-5-7-19-18(24(16)36-26-20(4-3-11-32-26)22-10-12-31-15-34-22)9-13-33-25(19)35-17-6-8-23(37-2)21(14-17)27(28,29)30/h3-15H,1-2H3,(H,32,36)(H,33,35)
InChIKeyILFATCNLXYCRNB-UHFFFAOYSA-N
XLogP6.91
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-(3-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-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine (CID 67435945) is 1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-(3-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-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-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine is COc1ccc(Nc2nccc3c(Nc4ncccc4-c4ccncn4)c(C)ccc23)cc1C(F)(F)F.
What is the InChIKey of 1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine?
The InChIKey is ILFATCNLXYCRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O/c1-16-5-7-19-18(24(16)36-26-20(4-3-11-32-26)22-10-12-31-15-34-22)9-13-33-25(19)35-17-6-8-23(37-2)21(14-17)27(28,29)30/h3-15H,1-2H3,(H,32,36)(H,33,35).
What are the key properties of 1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine?
1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine has a molecular weight of 502.50 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine is sourced from PubChem (CID 67435945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).