[(2S)-1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol

C22H27N5OS — CID 58974827

IUPAC[(2S)-1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(C)c(CN4CCC[C@H]4CO)s3)n2)c1
InChIInChI=1S/C22H27N5OS/c1-14-9-15(2)11-17(10-14)25-22-23-7-6-19(26-22)21-24-16(3)20(29-21)12-27-8-4-5-18(27)13-28/h6-7,9-11,18,28H,4-5,8,12-13H2,1-3H3,(H,23,25,26)/t18-/m0/s1
InChIKeyXJFALKWYAKXJAK-SFHVURJKSA-N
MW409.56 g/mol
LogP4.23
Rot. Bonds6

About [(2S)-1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol

[(2S)-1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol (PubChem CID 58974827) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is [(2S)-1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol
PubChem CID58974827
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name[(2S)-1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(C)c(CN4CCC[C@H]4CO)s3)n2)c1
InChIInChI=1S/C22H27N5OS/c1-14-9-15(2)11-17(10-14)25-22-23-7-6-19(26-22)21-24-16(3)20(29-21)12-27-8-4-5-18(27)13-28/h6-7,9-11,18,28H,4-5,8,12-13H2,1-3H3,(H,23,25,26)/t18-/m0/s1
InChIKeyXJFALKWYAKXJAK-SFHVURJKSA-N
XLogP4.23
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol (CID 58974827) is [(2S)-1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol is Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(CN4CCC[C@H]4CO)s3)n2)c1.
What is the InChIKey of [(2S)-1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol?
The InChIKey is XJFALKWYAKXJAK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-14-9-15(2)11-17(10-14)25-22-23-7-6-19(26-22)21-24-16(3)20(29-21)12-27-8-4-5-18(27)13-28/h6-7,9-11,18,28H,4-5,8,12-13H2,1-3H3,(H,23,25,26)/t18-/m0/s1.
What are the key properties of [(2S)-1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol has a molecular weight of 409.56 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 58974827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).