[(1R,3S)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol

C19H23ClN6OS — CID 88872289

IUPAC[(1R,3S)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCN(C)c1ccc2nc(-c3c(Cl)nc(N)nc3N[C@H]3CC[C@@H](CO)C3)sc2c1
InChIInChI=1S/C19H23ClN6OS/c1-26(2)12-5-6-13-14(8-12)28-18(23-13)15-16(20)24-19(21)25-17(15)22-11-4-3-10(7-11)9-27/h5-6,8,10-11,27H,3-4,7,9H2,1-2H3,(H3,21,22,24,25)/t10-,11+/m1/s1
InChIKeyIVVLHELZFHJLGG-MNOVXSKESA-N
MW418.95 g/mol
LogP3.63
Rot. Bonds5

About [(1R,3S)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol

[(1R,3S)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 88872289) has the molecular formula C19H23ClN6OS and a molecular weight of 418.95 g/mol. Its IUPAC name is [(1R,3S)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID88872289
Molecular FormulaC19H23ClN6OS
Molecular Weight418.95 g/mol
Exact Mass418.13
IUPAC Name[(1R,3S)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCN(C)c1ccc2nc(-c3c(Cl)nc(N)nc3N[C@H]3CC[C@@H](CO)C3)sc2c1
InChIInChI=1S/C19H23ClN6OS/c1-26(2)12-5-6-13-14(8-12)28-18(23-13)15-16(20)24-19(21)25-17(15)22-11-4-3-10(7-11)9-27/h5-6,8,10-11,27H,3-4,7,9H2,1-2H3,(H3,21,22,24,25)/t10-,11+/m1/s1
InChIKeyIVVLHELZFHJLGG-MNOVXSKESA-N
XLogP3.63
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(1R,3S)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 89101069
[3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 142616504
[(1R,3S)-3-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 89101040
[(1R,3S)-3-[[2-amino-6-chloro-5-(4-methoxy-2-methylphenyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 88566327
[(1R,3S)-3-[[2-amino-6-chloro-5-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 88566287
[(1R,3S)-3-[[2-amino-6-chloro-5-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 88566342
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643853
[(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,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643961
[3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol
CID 143946708
[(1R)-3-[[2-amino-6-chloro-5-[2-(4-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 143946879

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 88872289) is [(1R,3S)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol is CN(C)c1ccc2nc(-c3c(Cl)nc(N)nc3N[C@H]3CC[C@@H](CO)C3)sc2c1.
What is the InChIKey of [(1R,3S)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is IVVLHELZFHJLGG-MNOVXSKESA-N. The full InChI is InChI=1S/C19H23ClN6OS/c1-26(2)12-5-6-13-14(8-12)28-18(23-13)15-16(20)24-19(21)25-17(15)22-11-4-3-10(7-11)9-27/h5-6,8,10-11,27H,3-4,7,9H2,1-2H3,(H3,21,22,24,25)/t10-,11+/m1/s1.
What are the key properties of [(1R,3S)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
[(1R,3S)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 418.95 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 88872289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).