2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrimidin-4-amine

C19H15F3N4 — CID 134272858

IUPAC2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrimidin-4-amine
SMILESCC1C=C(F)C=CC1c1cc(N)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
InChIInChI=1S/C19H15F3N4/c1-9-4-10(20)2-3-12(9)16-7-17(23)26-19(25-16)14-8-24-18-13(14)5-11(21)6-15(18)22/h2-9,12,24H,1H3,(H2,23,25,26)
InChIKeyBVLPSKKRHIYGRJ-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.63
Rot. Bonds2

About 2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrimidin-4-amine

2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrimidin-4-amine (PubChem CID 134272858) has the molecular formula C19H15F3N4 and a molecular weight of 356.35 g/mol. Its IUPAC name is 2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrimidin-4-amine
PubChem CID134272858
Molecular FormulaC19H15F3N4
Molecular Weight356.35 g/mol
Exact Mass356.12
IUPAC Name2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrimidin-4-amine
SMILESCC1C=C(F)C=CC1c1cc(N)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
InChIInChI=1S/C19H15F3N4/c1-9-4-10(20)2-3-12(9)16-7-17(23)26-19(25-16)14-8-24-18-13(14)5-11(21)6-15(18)22/h2-9,12,24H,1H3,(H2,23,25,26)
InChIKeyBVLPSKKRHIYGRJ-UHFFFAOYSA-N
XLogP4.63
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrimidin-4-amine?
The IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrimidin-4-amine (CID 134272858) is 2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrimidin-4-amine?
The canonical SMILES for 2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrimidin-4-amine is CC1C=C(F)C=CC1c1cc(N)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.
What is the InChIKey of 2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrimidin-4-amine?
The InChIKey is BVLPSKKRHIYGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4/c1-9-4-10(20)2-3-12(9)16-7-17(23)26-19(25-16)14-8-24-18-13(14)5-11(21)6-15(18)22/h2-9,12,24H,1H3,(H2,23,25,26).
What are the key properties of 2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrimidin-4-amine?
2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrimidin-4-amine has a molecular weight of 356.35 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 134272858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).