2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonitrile

C14H11F2N7O — CID 134229581

IUPAC2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonitrile
SMILESCc1nc2nonc2c(N)c1Cc1ncc(C#N)c(C(C)(F)F)n1
InChIInChI=1S/C14H11F2N7O/c1-6-8(10(18)11-13(20-6)23-24-22-11)3-9-19-5-7(4-17)12(21-9)14(2,15)16/h5H,3,18H2,1-2H3
InChIKeyUVJRZXQBYFJJBF-UHFFFAOYSA-N
MW331.29 g/mol
LogP1.87
Rot. Bonds3

About 2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonitrile

2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonitrile (PubChem CID 134229581) has the molecular formula C14H11F2N7O and a molecular weight of 331.29 g/mol. Its IUPAC name is 2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonitrile
PubChem CID134229581
Molecular FormulaC14H11F2N7O
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Name2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonitrile
SMILESCc1nc2nonc2c(N)c1Cc1ncc(C#N)c(C(C)(F)F)n1
InChIInChI=1S/C14H11F2N7O/c1-6-8(10(18)11-13(20-6)23-24-22-11)3-9-19-5-7(4-17)12(21-9)14(2,15)16/h5H,3,18H2,1-2H3
InChIKeyUVJRZXQBYFJJBF-UHFFFAOYSA-N
XLogP1.87
TPSA127.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonitrile (CID 134229581) is 2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonitrile is Cc1nc2nonc2c(N)c1Cc1ncc(C#N)c(C(C)(F)F)n1.
What is the InChIKey of 2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonitrile?
The InChIKey is UVJRZXQBYFJJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N7O/c1-6-8(10(18)11-13(20-6)23-24-22-11)3-9-19-5-7(4-17)12(21-9)14(2,15)16/h5H,3,18H2,1-2H3.
What are the key properties of 2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonitrile?
2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonitrile has a molecular weight of 331.29 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 134229581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).