4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(2-pyrrolidin-1-ylcyclobutyl)-5-(trifluoromethyl)pyrimidin-2-amine

C25H26F3N7O — CID 139331322

IUPAC4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(2-pyrrolidin-1-ylcyclobutyl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(NC4CCC4N4CCCC4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C25H26F3N7O/c1-13-21(14(2)36-34-13)19-6-5-15-16(11-29-23(15)31-19)22-17(25(26,27)28)12-30-24(33-22)32-18-7-8-20(18)35-9-3-4-10-35/h5-6,11-12,18,20H,3-4,7-10H2,1-2H3,(H,29,31)(H,30,32,33)
InChIKeyWUMKETQCLUHWFT-UHFFFAOYSA-N
MW497.53 g/mol
LogP5.35
Rot. Bonds5

About 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(2-pyrrolidin-1-ylcyclobutyl)-5-(trifluoromethyl)pyrimidin-2-amine

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(2-pyrrolidin-1-ylcyclobutyl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 139331322) has the molecular formula C25H26F3N7O and a molecular weight of 497.53 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(2-pyrrolidin-1-ylcyclobutyl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(2-pyrrolidin-1-ylcyclobutyl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID139331322
Molecular FormulaC25H26F3N7O
Molecular Weight497.53 g/mol
Exact Mass497.22
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(2-pyrrolidin-1-ylcyclobutyl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(NC4CCC4N4CCCC4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C25H26F3N7O/c1-13-21(14(2)36-34-13)19-6-5-15-16(11-29-23(15)31-19)22-17(25(26,27)28)12-30-24(33-22)32-18-7-8-20(18)35-9-3-4-10-35/h5-6,11-12,18,20H,3-4,7-10H2,1-2H3,(H,29,31)(H,30,32,33)
InChIKeyWUMKETQCLUHWFT-UHFFFAOYSA-N
XLogP5.35
TPSA95.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.53
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(2-pyrrolidin-1-ylcyclobutyl)-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(2-pyrrolidin-1-ylcyclobutyl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(2-pyrrolidin-1-ylcyclobutyl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 139331322) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(2-pyrrolidin-1-ylcyclobutyl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(2-pyrrolidin-1-ylcyclobutyl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(2-pyrrolidin-1-ylcyclobutyl)-5-(trifluoromethyl)pyrimidin-2-amine is Cc1noc(C)c1-c1ccc2c(-c3nc(NC4CCC4N4CCCC4)ncc3C(F)(F)F)c[nH]c2n1.
What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(2-pyrrolidin-1-ylcyclobutyl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is WUMKETQCLUHWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O/c1-13-21(14(2)36-34-13)19-6-5-15-16(11-29-23(15)31-19)22-17(25(26,27)28)12-30-24(33-22)32-18-7-8-20(18)35-9-3-4-10-35/h5-6,11-12,18,20H,3-4,7-10H2,1-2H3,(H,29,31)(H,30,32,33).
What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(2-pyrrolidin-1-ylcyclobutyl)-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(2-pyrrolidin-1-ylcyclobutyl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 497.53 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(2-pyrrolidin-1-ylcyclobutyl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 139331322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).