4-[(2S,4S)-4-fluoro-2-[[(3-methyltriazol-4-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine

C15H23FN8 — CID 128991376

IUPAC4-[(2S,4S)-4-fluoro-2-[[(3-methyltriazol-4-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(N2C[C@@H](F)C[C@H]2CNCc2cnnn2C)n1
InChIInChI=1S/C15H23FN8/c1-22(2)15-18-5-4-14(20-15)24-10-11(16)6-12(24)7-17-8-13-9-19-21-23(13)3/h4-5,9,11-12,17H,6-8,10H2,1-3H3/t11-,12-/m0/s1
InChIKeyXRZWRQOJXHRVFZ-RYUDHWBXSA-N
MW334.40 g/mol
LogP0.38
Rot. Bonds6

About 4-[(2S,4S)-4-fluoro-2-[[(3-methyltriazol-4-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine

4-[(2S,4S)-4-fluoro-2-[[(3-methyltriazol-4-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 128991376) has the molecular formula C15H23FN8 and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-[(2S,4S)-4-fluoro-2-[[(3-methyltriazol-4-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(2S,4S)-4-fluoro-2-[[(3-methyltriazol-4-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
PubChem CID128991376
Molecular FormulaC15H23FN8
Molecular Weight334.40 g/mol
Exact Mass334.20
IUPAC Name4-[(2S,4S)-4-fluoro-2-[[(3-methyltriazol-4-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(N2C[C@@H](F)C[C@H]2CNCc2cnnn2C)n1
InChIInChI=1S/C15H23FN8/c1-22(2)15-18-5-4-14(20-15)24-10-11(16)6-12(24)7-17-8-13-9-19-21-23(13)3/h4-5,9,11-12,17H,6-8,10H2,1-3H3/t11-,12-/m0/s1
InChIKeyXRZWRQOJXHRVFZ-RYUDHWBXSA-N
XLogP0.38
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-4-fluoro-2-[[(3-methyltriazol-4-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-[(2S,4S)-4-fluoro-2-[[(3-methyltriazol-4-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine (CID 128991376) is 4-[(2S,4S)-4-fluoro-2-[[(3-methyltriazol-4-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-[(2S,4S)-4-fluoro-2-[[(3-methyltriazol-4-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-[(2S,4S)-4-fluoro-2-[[(3-methyltriazol-4-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine is CN(C)c1nccc(N2C[C@@H](F)C[C@H]2CNCc2cnnn2C)n1.
What is the InChIKey of 4-[(2S,4S)-4-fluoro-2-[[(3-methyltriazol-4-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is XRZWRQOJXHRVFZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H23FN8/c1-22(2)15-18-5-4-14(20-15)24-10-11(16)6-12(24)7-17-8-13-9-19-21-23(13)3/h4-5,9,11-12,17H,6-8,10H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of 4-[(2S,4S)-4-fluoro-2-[[(3-methyltriazol-4-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
4-[(2S,4S)-4-fluoro-2-[[(3-methyltriazol-4-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 334.40 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-4-fluoro-2-[[(3-methyltriazol-4-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 128991376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).