5-[2-(azetidin-1-yl)-6-(3,4-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine

C17H18F4N6O — CID 123979422

IUPAC5-[2-(azetidin-1-yl)-6-(3,4-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
SMILESNc1ncc(-c2cc(N3CC(F)C(F)C3)nc(N3CCC3)n2)cc1OC(F)F
InChIInChI=1S/C17H18F4N6O/c18-10-7-27(8-11(10)19)14-5-12(24-17(25-14)26-2-1-3-26)9-4-13(28-16(20)21)15(22)23-6-9/h4-6,10-11,16H,1-3,7-8H2,(H2,22,23)
InChIKeyLTPMWXGCIQDFIB-UHFFFAOYSA-N
MW398.36 g/mol
LogP2.43
Rot. Bonds5

About 5-[2-(azetidin-1-yl)-6-(3,4-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine

5-[2-(azetidin-1-yl)-6-(3,4-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine (PubChem CID 123979422) has the molecular formula C17H18F4N6O and a molecular weight of 398.36 g/mol. Its IUPAC name is 5-[2-(azetidin-1-yl)-6-(3,4-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine.

Molecular Properties

Compound Name5-[2-(azetidin-1-yl)-6-(3,4-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
PubChem CID123979422
Molecular FormulaC17H18F4N6O
Molecular Weight398.36 g/mol
Exact Mass398.15
IUPAC Name5-[2-(azetidin-1-yl)-6-(3,4-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
SMILESNc1ncc(-c2cc(N3CC(F)C(F)C3)nc(N3CCC3)n2)cc1OC(F)F
InChIInChI=1S/C17H18F4N6O/c18-10-7-27(8-11(10)19)14-5-12(24-17(25-14)26-2-1-3-26)9-4-13(28-16(20)21)15(22)23-6-9/h4-6,10-11,16H,1-3,7-8H2,(H2,22,23)
InChIKeyLTPMWXGCIQDFIB-UHFFFAOYSA-N
XLogP2.43
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(azetidin-1-yl)-6-(3,4-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
The IUPAC name of 5-[2-(azetidin-1-yl)-6-(3,4-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine (CID 123979422) is 5-[2-(azetidin-1-yl)-6-(3,4-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine.
What is the SMILES notation for 5-[2-(azetidin-1-yl)-6-(3,4-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
The canonical SMILES for 5-[2-(azetidin-1-yl)-6-(3,4-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine is Nc1ncc(-c2cc(N3CC(F)C(F)C3)nc(N3CCC3)n2)cc1OC(F)F.
What is the InChIKey of 5-[2-(azetidin-1-yl)-6-(3,4-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
The InChIKey is LTPMWXGCIQDFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N6O/c18-10-7-27(8-11(10)19)14-5-12(24-17(25-14)26-2-1-3-26)9-4-13(28-16(20)21)15(22)23-6-9/h4-6,10-11,16H,1-3,7-8H2,(H2,22,23).
What are the key properties of 5-[2-(azetidin-1-yl)-6-(3,4-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
5-[2-(azetidin-1-yl)-6-(3,4-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine has a molecular weight of 398.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azetidin-1-yl)-6-(3,4-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 123979422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).