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

C26H25FN6O — CID 135333257

IUPACN-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-4-amine
SMILESCOc1cc(F)cc2c1cc(C)n2CCNc1cc(-c2ccc(-c3ccn(C)n3)cc2)ncn1
InChIInChI=1S/C26H25FN6O/c1-17-12-21-24(13-20(27)14-25(21)34-3)33(17)11-9-28-26-15-23(29-16-30-26)19-6-4-18(5-7-19)22-8-10-32(2)31-22/h4-8,10,12-16H,9,11H2,1-3H3,(H,28,29,30)
InChIKeyBVNPAMJFXWUROW-UHFFFAOYSA-N
MW456.53 g/mol
LogP5.07
Rot. Bonds7

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

N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-4-amine (PubChem CID 135333257) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-4-amine
PubChem CID135333257
Molecular FormulaC26H25FN6O
Molecular Weight456.53 g/mol
Exact Mass456.21
IUPAC NameN-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-4-amine
SMILESCOc1cc(F)cc2c1cc(C)n2CCNc1cc(-c2ccc(-c3ccn(C)n3)cc2)ncn1
InChIInChI=1S/C26H25FN6O/c1-17-12-21-24(13-20(27)14-25(21)34-3)33(17)11-9-28-26-15-23(29-16-30-26)19-6-4-18(5-7-19)22-8-10-32(2)31-22/h4-8,10,12-16H,9,11H2,1-3H3,(H,28,29,30)
InChIKeyBVNPAMJFXWUROW-UHFFFAOYSA-N
XLogP5.07
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-4-amine (CID 135333257) is N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-4-amine is COc1cc(F)cc2c1cc(C)n2CCNc1cc(-c2ccc(-c3ccn(C)n3)cc2)ncn1.
What is the InChIKey of N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-4-amine?
The InChIKey is BVNPAMJFXWUROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O/c1-17-12-21-24(13-20(27)14-25(21)34-3)33(17)11-9-28-26-15-23(29-16-30-26)19-6-4-18(5-7-19)22-8-10-32(2)31-22/h4-8,10,12-16H,9,11H2,1-3H3,(H,28,29,30).
What are the key properties of N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-4-amine?
N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-4-amine has a molecular weight of 456.53 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 135333257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).