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

C24H31N5OS — CID 143946063

IUPAC[(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-cyclopropyl-2-(dimethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
SMILESC[C@@H]1[C@@H](CO)CC[C@]1(C)Nc1nc(N(C)C)nc(C2CC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H31N5OS/c1-14-16(13-30)11-12-24(14,2)28-21-19(22-25-17-7-5-6-8-18(17)31-22)20(15-9-10-15)26-23(27-21)29(3)4/h5-8,14-16,30H,9-13H2,1-4H3,(H,26,27,28)/t14-,16-,24+/m1/s1
InChIKeyHKOALDQZMDWYBQ-WDNXAPGXSA-N
MW437.61 g/mol
LogP4.91
Rot. Bonds6

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

[(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-cyclopropyl-2-(dimethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol (PubChem CID 143946063) has the molecular formula C24H31N5OS and a molecular weight of 437.61 g/mol. Its IUPAC name is [(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-cyclopropyl-2-(dimethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol.

Molecular Properties

Compound Name[(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-cyclopropyl-2-(dimethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
PubChem CID143946063
Molecular FormulaC24H31N5OS
Molecular Weight437.61 g/mol
Exact Mass437.22
IUPAC Name[(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-cyclopropyl-2-(dimethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
SMILESC[C@@H]1[C@@H](CO)CC[C@]1(C)Nc1nc(N(C)C)nc(C2CC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H31N5OS/c1-14-16(13-30)11-12-24(14,2)28-21-19(22-25-17-7-5-6-8-18(17)31-22)20(15-9-10-15)26-23(27-21)29(3)4/h5-8,14-16,30H,9-13H2,1-4H3,(H,26,27,28)/t14-,16-,24+/m1/s1
InChIKeyHKOALDQZMDWYBQ-WDNXAPGXSA-N
XLogP4.91
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

[3-[[2-(dimethylamino)-5-(6-ethoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 90718076
[(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 162587026
ethyl N-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]carbamate
CID 91396054
[(1S,2S,3R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-phenylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 70643968
[(1S,2R,3S)-3-[(2-amino-5,6-dipyridin-2-ylpyrimidin-4-yl)amino]-2,3-dimethylcyclopentyl]methanol
CID 143945530
5-(1,3-benzothiazol-2-yl)-6-chloro-4-N-(2-methoxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-6-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 91452344
1-[[5-(1,3-benzothiazol-2-yl)-2-[(2-hydroxy-3-methoxypropyl)amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 91125725
(1R,2R,3R)-1-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 143946761
[3a-[[5-(1,3-benzothiazol-2-yl)-2-(furan-2-ylmethylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol
CID 90960250
1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 91347096
1-[[5-(1,3-benzothiazol-2-yl)-2-[[(3,5-dimethoxyphenyl)-dihydroxymethyl]amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 91227729
(1R,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 143946640

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-cyclopropyl-2-(dimethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
The IUPAC name of [(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-cyclopropyl-2-(dimethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol (CID 143946063) is [(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-cyclopropyl-2-(dimethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol.
What is the SMILES notation for [(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-cyclopropyl-2-(dimethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
The canonical SMILES for [(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-cyclopropyl-2-(dimethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol is C[C@@H]1[C@@H](CO)CC[C@]1(C)Nc1nc(N(C)C)nc(C2CC2)c1-c1nc2ccccc2s1.
What is the InChIKey of [(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-cyclopropyl-2-(dimethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
The InChIKey is HKOALDQZMDWYBQ-WDNXAPGXSA-N. The full InChI is InChI=1S/C24H31N5OS/c1-14-16(13-30)11-12-24(14,2)28-21-19(22-25-17-7-5-6-8-18(17)31-22)20(15-9-10-15)26-23(27-21)29(3)4/h5-8,14-16,30H,9-13H2,1-4H3,(H,26,27,28)/t14-,16-,24+/m1/s1.
What are the key properties of [(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-cyclopropyl-2-(dimethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
[(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-cyclopropyl-2-(dimethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol has a molecular weight of 437.61 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-cyclopropyl-2-(dimethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol is sourced from PubChem (CID 143946063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).