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

C26H25FN6O — CID 156760060

IUPAC6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]-N-[2-(4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine
SMILESCOc1cccc2c1cc(C)n2CCNc1cc(-c2ccc(Cn3cccn3)c(F)c2)ncn1
InChIInChI=1S/C26H25FN6O/c1-18-13-21-24(5-3-6-25(21)34-2)33(18)12-10-28-26-15-23(29-17-30-26)19-7-8-20(22(27)14-19)16-32-11-4-9-31-32/h3-9,11,13-15,17H,10,12,16H2,1-2H3,(H,28,29,30)
InChIKeyOGSGRLCXTHRXPL-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.91
Rot. Bonds8

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

6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]-N-[2-(4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine (PubChem CID 156760060) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is 6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]-N-[2-(4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]-N-[2-(4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine
PubChem CID156760060
Molecular FormulaC26H25FN6O
Molecular Weight456.53 g/mol
Exact Mass456.21
IUPAC Name6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]-N-[2-(4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine
SMILESCOc1cccc2c1cc(C)n2CCNc1cc(-c2ccc(Cn3cccn3)c(F)c2)ncn1
InChIInChI=1S/C26H25FN6O/c1-18-13-21-24(5-3-6-25(21)34-2)33(18)12-10-28-26-15-23(29-17-30-26)19-7-8-20(22(27)14-19)16-32-11-4-9-31-32/h3-9,11,13-15,17H,10,12,16H2,1-2H3,(H,28,29,30)
InChIKeyOGSGRLCXTHRXPL-UHFFFAOYSA-N
XLogP4.91
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]-N-[2-(4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]-N-[2-(4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine (CID 156760060) is 6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]-N-[2-(4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]-N-[2-(4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]-N-[2-(4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine is COc1cccc2c1cc(C)n2CCNc1cc(-c2ccc(Cn3cccn3)c(F)c2)ncn1.
What is the InChIKey of 6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]-N-[2-(4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
The InChIKey is OGSGRLCXTHRXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O/c1-18-13-21-24(5-3-6-25(21)34-2)33(18)12-10-28-26-15-23(29-17-30-26)19-7-8-20(22(27)14-19)16-32-11-4-9-31-32/h3-9,11,13-15,17H,10,12,16H2,1-2H3,(H,28,29,30).
What are the key properties of 6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]-N-[2-(4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]-N-[2-(4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine has a molecular weight of 456.53 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-4-(pyrazol-1-ylmethyl)phenyl]-N-[2-(4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 156760060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).