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

C16H23FN6S — CID 128991261

IUPAC4-[(2S,4S)-4-fluoro-2-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCc1csc(CNC[C@@H]2C[C@H](F)CN2c2ccnc(N(C)C)n2)n1
InChIInChI=1S/C16H23FN6S/c1-11-10-24-15(20-11)8-18-7-13-6-12(17)9-23(13)14-4-5-19-16(21-14)22(2)3/h4-5,10,12-13,18H,6-9H2,1-3H3/t12-,13-/m0/s1
InChIKeyMSSSODXOMHNPGM-STQMWFEESA-N
MW350.47 g/mol
LogP2.01
Rot. Bonds6

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

4-[(2S,4S)-4-fluoro-2-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 128991261) has the molecular formula C16H23FN6S and a molecular weight of 350.47 g/mol. Its IUPAC name is 4-[(2S,4S)-4-fluoro-2-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(2S,4S)-4-fluoro-2-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
PubChem CID128991261
Molecular FormulaC16H23FN6S
Molecular Weight350.47 g/mol
Exact Mass350.17
IUPAC Name4-[(2S,4S)-4-fluoro-2-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCc1csc(CNC[C@@H]2C[C@H](F)CN2c2ccnc(N(C)C)n2)n1
InChIInChI=1S/C16H23FN6S/c1-11-10-24-15(20-11)8-18-7-13-6-12(17)9-23(13)14-4-5-19-16(21-14)22(2)3/h4-5,10,12-13,18H,6-9H2,1-3H3/t12-,13-/m0/s1
InChIKeyMSSSODXOMHNPGM-STQMWFEESA-N
XLogP2.01
TPSA57.18 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 ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-4-fluoro-2-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-[(2S,4S)-4-fluoro-2-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine (CID 128991261) is 4-[(2S,4S)-4-fluoro-2-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-[(2S,4S)-4-fluoro-2-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-[(2S,4S)-4-fluoro-2-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine is Cc1csc(CNC[C@@H]2C[C@H](F)CN2c2ccnc(N(C)C)n2)n1.
What is the InChIKey of 4-[(2S,4S)-4-fluoro-2-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is MSSSODXOMHNPGM-STQMWFEESA-N. The full InChI is InChI=1S/C16H23FN6S/c1-11-10-24-15(20-11)8-18-7-13-6-12(17)9-23(13)14-4-5-19-16(21-14)22(2)3/h4-5,10,12-13,18H,6-9H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of 4-[(2S,4S)-4-fluoro-2-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
4-[(2S,4S)-4-fluoro-2-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 350.47 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-4-fluoro-2-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 128991261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).