5-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpyrimidin-2-amine

C15H22FN7 — CID 50962156

IUPAC5-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpyrimidin-2-amine
SMILESCC(C)n1cnnc1CN(C)c1ncc(F)c(N2CCCC2)n1
InChIInChI=1S/C15H22FN7/c1-11(2)23-10-18-20-13(23)9-21(3)15-17-8-12(16)14(19-15)22-6-4-5-7-22/h8,10-11H,4-7,9H2,1-3H3
InChIKeySZYAUIPWGNNRQH-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.02
Rot. Bonds5

About 5-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpyrimidin-2-amine

5-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpyrimidin-2-amine (PubChem CID 50962156) has the molecular formula C15H22FN7 and a molecular weight of 319.39 g/mol. Its IUPAC name is 5-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpyrimidin-2-amine
PubChem CID50962156
Molecular FormulaC15H22FN7
Molecular Weight319.39 g/mol
Exact Mass319.19
IUPAC Name5-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpyrimidin-2-amine
SMILESCC(C)n1cnnc1CN(C)c1ncc(F)c(N2CCCC2)n1
InChIInChI=1S/C15H22FN7/c1-11(2)23-10-18-20-13(23)9-21(3)15-17-8-12(16)14(19-15)22-6-4-5-7-22/h8,10-11H,4-7,9H2,1-3H3
InChIKeySZYAUIPWGNNRQH-UHFFFAOYSA-N
XLogP2.02
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpyrimidin-2-amine (CID 50962156) is 5-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpyrimidin-2-amine is CC(C)n1cnnc1CN(C)c1ncc(F)c(N2CCCC2)n1.
What is the InChIKey of 5-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpyrimidin-2-amine?
The InChIKey is SZYAUIPWGNNRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN7/c1-11(2)23-10-18-20-13(23)9-21(3)15-17-8-12(16)14(19-15)22-6-4-5-7-22/h8,10-11H,4-7,9H2,1-3H3.
What are the key properties of 5-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpyrimidin-2-amine?
5-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpyrimidin-2-amine has a molecular weight of 319.39 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpyrimidin-2-amine is sourced from PubChem (CID 50962156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).