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

C28H24F3N7O — CID 67436573

IUPAC3-[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(N)nc(-c4ccc(OC)c(C(F)(F)F)c4)cc23)ncn1
InChIInChI=1S/C28H24F3N7O/c1-15-6-8-17-19(12-21(37-26(17)32)16-7-9-23(39-3)20(11-16)28(29,30)31)25(15)38-27-18(5-4-10-34-27)22-13-24(33-2)36-14-35-22/h4-14H,1-3H3,(H2,32,37)(H,34,38)(H,33,35,36)
InChIKeyISJRZDDXGOHQHD-UHFFFAOYSA-N
MW531.54 g/mol
LogP6.46
Rot. Bonds6

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

3-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine (PubChem CID 67436573) has the molecular formula C28H24F3N7O and a molecular weight of 531.54 g/mol. Its IUPAC name is 3-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine.

Molecular Properties

Compound Name3-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine
PubChem CID67436573
Molecular FormulaC28H24F3N7O
Molecular Weight531.54 g/mol
Exact Mass531.20
IUPAC Name3-[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(N)nc(-c4ccc(OC)c(C(F)(F)F)c4)cc23)ncn1
InChIInChI=1S/C28H24F3N7O/c1-15-6-8-17-19(12-21(37-26(17)32)16-7-9-23(39-3)20(11-16)28(29,30)31)25(15)38-27-18(5-4-10-34-27)22-13-24(33-2)36-14-35-22/h4-14H,1-3H3,(H2,32,37)(H,34,38)(H,33,35,36)
InChIKeyISJRZDDXGOHQHD-UHFFFAOYSA-N
XLogP6.46
TPSA110.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[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 3-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine (CID 67436573) is 3-[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 3-[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 3-[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(N)nc(-c4ccc(OC)c(C(F)(F)F)c4)cc23)ncn1.
What is the InChIKey of 3-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine?
The InChIKey is ISJRZDDXGOHQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O/c1-15-6-8-17-19(12-21(37-26(17)32)16-7-9-23(39-3)20(11-16)28(29,30)31)25(15)38-27-18(5-4-10-34-27)22-13-24(33-2)36-14-35-22/h4-14H,1-3H3,(H2,32,37)(H,34,38)(H,33,35,36).
What are the key properties of 3-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine?
3-[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 6.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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 67436573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).