2-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]pyrimidin-4-amine

C16H23FN6S — CID 128971223

IUPAC2-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]pyrimidin-4-amine
SMILESCc1ncsc1CN1C[C@@H](F)C[C@H]1CN(C)Cc1nccc(N)n1
InChIInChI=1S/C16H23FN6S/c1-11-14(24-10-20-11)8-23-6-12(17)5-13(23)7-22(2)9-16-19-4-3-15(18)21-16/h3-4,10,12-13H,5-9H2,1-2H3,(H2,18,19,21)/t12-,13-/m0/s1
InChIKeyUSTYLLNRVZNRFF-STQMWFEESA-N
MW350.47 g/mol
LogP1.87
Rot. Bonds6

About 2-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]pyrimidin-4-amine

2-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]pyrimidin-4-amine (PubChem CID 128971223) has the molecular formula C16H23FN6S and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]pyrimidin-4-amine
PubChem CID128971223
Molecular FormulaC16H23FN6S
Molecular Weight350.47 g/mol
Exact Mass350.17
IUPAC Name2-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]pyrimidin-4-amine
SMILESCc1ncsc1CN1C[C@@H](F)C[C@H]1CN(C)Cc1nccc(N)n1
InChIInChI=1S/C16H23FN6S/c1-11-14(24-10-20-11)8-23-6-12(17)5-13(23)7-22(2)9-16-19-4-3-15(18)21-16/h3-4,10,12-13H,5-9H2,1-2H3,(H2,18,19,21)/t12-,13-/m0/s1
InChIKeyUSTYLLNRVZNRFF-STQMWFEESA-N
XLogP1.87
TPSA71.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]pyrimidin-4-amine?
The IUPAC name of 2-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]pyrimidin-4-amine (CID 128971223) is 2-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]pyrimidin-4-amine is Cc1ncsc1CN1C[C@@H](F)C[C@H]1CN(C)Cc1nccc(N)n1.
What is the InChIKey of 2-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]pyrimidin-4-amine?
The InChIKey is USTYLLNRVZNRFF-STQMWFEESA-N. The full InChI is InChI=1S/C16H23FN6S/c1-11-14(24-10-20-11)8-23-6-12(17)5-13(23)7-22(2)9-16-19-4-3-15(18)21-16/h3-4,10,12-13H,5-9H2,1-2H3,(H2,18,19,21)/t12-,13-/m0/s1.
What are the key properties of 2-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]pyrimidin-4-amine?
2-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]pyrimidin-4-amine has a molecular weight of 350.47 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]pyrimidin-4-amine is sourced from PubChem (CID 128971223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).