[(1S,2S,3R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-phenylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol

C27H31N5OS — CID 70643968

IUPAC[(1S,2S,3R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-phenylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
SMILESC[C@@H]1[C@@H](CO)C[C@@H](Nc2nc(N(C)C)nc(-c3ccccc3)c2-c2nc3ccccc3s2)[C@@H]1C
InChIInChI=1S/C27H31N5OS/c1-16-17(2)21(14-19(16)15-33)28-25-23(26-29-20-12-8-9-13-22(20)34-26)24(18-10-6-5-7-11-18)30-27(31-25)32(3)4/h5-13,16-17,19,21,33H,14-15H2,1-4H3,(H,28,30,31)/t16-,17+,19+,21+/m0/s1
InChIKeyVCNJWQDCOQPCKV-GMLUQMLDSA-N
MW473.65 g/mol
LogP5.55
Rot. Bonds6

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

[(1S,2S,3R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-phenylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol (PubChem CID 70643968) has the molecular formula C27H31N5OS and a molecular weight of 473.65 g/mol. Its IUPAC name is [(1S,2S,3R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-phenylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol.

Molecular Properties

Compound Name[(1S,2S,3R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-phenylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
PubChem CID70643968
Molecular FormulaC27H31N5OS
Molecular Weight473.65 g/mol
Exact Mass473.22
IUPAC Name[(1S,2S,3R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-phenylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
SMILESC[C@@H]1[C@@H](CO)C[C@@H](Nc2nc(N(C)C)nc(-c3ccccc3)c2-c2nc3ccccc3s2)[C@@H]1C
InChIInChI=1S/C27H31N5OS/c1-16-17(2)21(14-19(16)15-33)28-25-23(26-29-20-12-8-9-13-22(20)34-26)24(18-10-6-5-7-11-18)30-27(31-25)32(3)4/h5-13,16-17,19,21,33H,14-15H2,1-4H3,(H,28,30,31)/t16-,17+,19+,21+/m0/s1
InChIKeyVCNJWQDCOQPCKV-GMLUQMLDSA-N
XLogP5.55
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,2S,3R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-phenylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol with MolForge

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Related Compounds

[4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(diethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 91361258
[4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 91209010
[(1S,2S,3R)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-propoxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 88872409
(1R,2S,3R,5R)-3-[[2,6-diamino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 118729801
[(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-cyclopropyl-2-(dimethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 143946063
[3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol
CID 143946708
(1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-4-methyl-6-methylsulfanyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 70919405
3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 76833311
(1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-6-(cyclopropylmethylamino)-4-methyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570206
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-(N-methylanilino)-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 58571096
3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methylbutan-2-ylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 76833619
2-anilino-5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
CID 136983985

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-phenylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
The IUPAC name of [(1S,2S,3R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-phenylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol (CID 70643968) is [(1S,2S,3R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-phenylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol.
What is the SMILES notation for [(1S,2S,3R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-phenylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
The canonical SMILES for [(1S,2S,3R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-phenylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol is C[C@@H]1[C@@H](CO)C[C@@H](Nc2nc(N(C)C)nc(-c3ccccc3)c2-c2nc3ccccc3s2)[C@@H]1C.
What is the InChIKey of [(1S,2S,3R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-phenylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
The InChIKey is VCNJWQDCOQPCKV-GMLUQMLDSA-N. The full InChI is InChI=1S/C27H31N5OS/c1-16-17(2)21(14-19(16)15-33)28-25-23(26-29-20-12-8-9-13-22(20)34-26)24(18-10-6-5-7-11-18)30-27(31-25)32(3)4/h5-13,16-17,19,21,33H,14-15H2,1-4H3,(H,28,30,31)/t16-,17+,19+,21+/m0/s1.
What are the key properties of [(1S,2S,3R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-phenylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
[(1S,2S,3R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-phenylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol has a molecular weight of 473.65 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-phenylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol is sourced from PubChem (CID 70643968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).