N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]pyrimidin-4-amine

C26H24F2N6O — CID 156760102

IUPACN-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]pyrimidin-4-amine
SMILESCOc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc(Cn3cccn3)c(F)c2)ncn1
InChIInChI=1S/C26H24F2N6O/c1-17-12-20-24(35-2)7-6-21(27)26(20)34(17)11-9-29-25-14-23(30-16-31-25)18-4-5-19(22(28)13-18)15-33-10-3-8-32-33/h3-8,10,12-14,16H,9,11,15H2,1-2H3,(H,29,30,31)
InChIKeyWQHPETYRJWSWFS-UHFFFAOYSA-N
MW474.52 g/mol
LogP5.05
Rot. Bonds8

About N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]pyrimidin-4-amine

N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]pyrimidin-4-amine (PubChem CID 156760102) has the molecular formula C26H24F2N6O and a molecular weight of 474.52 g/mol. Its IUPAC name is N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]pyrimidin-4-amine
PubChem CID156760102
Molecular FormulaC26H24F2N6O
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC NameN-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]pyrimidin-4-amine
SMILESCOc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc(Cn3cccn3)c(F)c2)ncn1
InChIInChI=1S/C26H24F2N6O/c1-17-12-20-24(35-2)7-6-21(27)26(20)34(17)11-9-29-25-14-23(30-16-31-25)18-4-5-19(22(28)13-18)15-33-10-3-8-32-33/h3-8,10,12-14,16H,9,11,15H2,1-2H3,(H,29,30,31)
InChIKeyWQHPETYRJWSWFS-UHFFFAOYSA-N
XLogP5.05
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]pyrimidin-4-amine (CID 156760102) is N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]pyrimidin-4-amine is COc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc(Cn3cccn3)c(F)c2)ncn1.
What is the InChIKey of N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]pyrimidin-4-amine?
The InChIKey is WQHPETYRJWSWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O/c1-17-12-20-24(35-2)7-6-21(27)26(20)34(17)11-9-29-25-14-23(30-16-31-25)18-4-5-19(22(28)13-18)15-33-10-3-8-32-33/h3-8,10,12-14,16H,9,11,15H2,1-2H3,(H,29,30,31).
What are the key properties of N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]pyrimidin-4-amine?
N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]pyrimidin-4-amine has a molecular weight of 474.52 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 156760102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).