[(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-2-(2,3-dihydrothiophen-4-ylmethylamino)-6-methylpyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol

C24H29N5OS2 — CID 70919514

IUPAC[(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-2-(2,3-dihydrothiophen-4-ylmethylamino)-6-methylpyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol
SMILESCc1nc(NCC2=CSCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](C)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H29N5OS2/c1-14-9-18(10-17(14)12-30)27-22-21(23-28-19-5-3-4-6-20(19)32-23)15(2)26-24(29-22)25-11-16-7-8-31-13-16/h3-6,13-14,17-18,30H,7-12H2,1-2H3,(H2,25,26,27,29)/t14-,17+,18-/m0/s1
InChIKeyLVUXYPBIZABBFL-QGTPRVQTSA-N
MW467.66 g/mol
LogP5.31
Rot. Bonds7

About [(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-2-(2,3-dihydrothiophen-4-ylmethylamino)-6-methylpyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol

[(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-2-(2,3-dihydrothiophen-4-ylmethylamino)-6-methylpyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol (PubChem CID 70919514) has the molecular formula C24H29N5OS2 and a molecular weight of 467.66 g/mol. Its IUPAC name is [(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-2-(2,3-dihydrothiophen-4-ylmethylamino)-6-methylpyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol.

Molecular Properties

Compound Name[(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-2-(2,3-dihydrothiophen-4-ylmethylamino)-6-methylpyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol
PubChem CID70919514
Molecular FormulaC24H29N5OS2
Molecular Weight467.66 g/mol
Exact Mass467.18
IUPAC Name[(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-2-(2,3-dihydrothiophen-4-ylmethylamino)-6-methylpyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol
SMILESCc1nc(NCC2=CSCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](C)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H29N5OS2/c1-14-9-18(10-17(14)12-30)27-22-21(23-28-19-5-3-4-6-20(19)32-23)15(2)26-24(29-22)25-11-16-7-8-31-13-16/h3-6,13-14,17-18,30H,7-12H2,1-2H3,(H2,25,26,27,29)/t14-,17+,18-/m0/s1
InChIKeyLVUXYPBIZABBFL-QGTPRVQTSA-N
XLogP5.31
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-2-(2,3-dihydrothiophen-4-ylmethylamino)-6-methylpyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol with MolForge

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Related Compounds

(1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
CID 70919439
[(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol
CID 89101107
(1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
CID 70643666
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643945
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(4-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643925
(1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol
CID 58570485
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570255
[4-[[5-(1,3-benzothiazol-2-yl)-2,6-dimethylpyrimidin-4-yl]amino]cyclohexyl]methanol
CID 143946649
[4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 91209010
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643853
5-(1,3-benzothiazol-2-yl)-4-N-cyclopentyl-6-methyl-2-N-propylpyrimidine-2,4-diamine
CID 142615828
3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 76833311

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-2-(2,3-dihydrothiophen-4-ylmethylamino)-6-methylpyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol?
The IUPAC name of [(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-2-(2,3-dihydrothiophen-4-ylmethylamino)-6-methylpyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol (CID 70919514) is [(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-2-(2,3-dihydrothiophen-4-ylmethylamino)-6-methylpyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol.
What is the SMILES notation for [(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-2-(2,3-dihydrothiophen-4-ylmethylamino)-6-methylpyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol?
The canonical SMILES for [(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-2-(2,3-dihydrothiophen-4-ylmethylamino)-6-methylpyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol is Cc1nc(NCC2=CSCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](C)C2)c1-c1nc2ccccc2s1.
What is the InChIKey of [(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-2-(2,3-dihydrothiophen-4-ylmethylamino)-6-methylpyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol?
The InChIKey is LVUXYPBIZABBFL-QGTPRVQTSA-N. The full InChI is InChI=1S/C24H29N5OS2/c1-14-9-18(10-17(14)12-30)27-22-21(23-28-19-5-3-4-6-20(19)32-23)15(2)26-24(29-22)25-11-16-7-8-31-13-16/h3-6,13-14,17-18,30H,7-12H2,1-2H3,(H2,25,26,27,29)/t14-,17+,18-/m0/s1.
What are the key properties of [(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-2-(2,3-dihydrothiophen-4-ylmethylamino)-6-methylpyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol?
[(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-2-(2,3-dihydrothiophen-4-ylmethylamino)-6-methylpyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol has a molecular weight of 467.66 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-2-(2,3-dihydrothiophen-4-ylmethylamino)-6-methylpyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol is sourced from PubChem (CID 70919514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).