1-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]-3-methoxypropan-2-ol

C22H29N5O3S — CID 143946734

IUPAC1-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]-3-methoxypropan-2-ol
SMILESCOCC(O)CNc1nc(C)c(-c2nc3ccccc3s2)c(NC2CCC(CO)C2)n1
InChIInChI=1S/C22H29N5O3S/c1-13-19(21-26-17-5-3-4-6-18(17)31-21)20(25-15-8-7-14(9-15)11-28)27-22(24-13)23-10-16(29)12-30-2/h3-6,14-16,28-29H,7-12H2,1-2H3,(H2,23,24,25,27)
InChIKeyFWADNCBMXMPVGN-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.05
Rot. Bonds9

About 1-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]-3-methoxypropan-2-ol

1-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]-3-methoxypropan-2-ol (PubChem CID 143946734) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]-3-methoxypropan-2-ol
PubChem CID143946734
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name1-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]-3-methoxypropan-2-ol
SMILESCOCC(O)CNc1nc(C)c(-c2nc3ccccc3s2)c(NC2CCC(CO)C2)n1
InChIInChI=1S/C22H29N5O3S/c1-13-19(21-26-17-5-3-4-6-18(17)31-21)20(25-15-8-7-14(9-15)11-28)27-22(24-13)23-10-16(29)12-30-2/h3-6,14-16,28-29H,7-12H2,1-2H3,(H2,23,24,25,27)
InChIKeyFWADNCBMXMPVGN-UHFFFAOYSA-N
XLogP3.05
TPSA112.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-hydroxy-3-methoxypropyl)amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570397
[(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
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,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
[4-[[5-(1,3-benzothiazol-2-yl)-2,6-dimethylpyrimidin-4-yl]amino]cyclohexyl]methanol
CID 143946649
N-[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl]-2,2,2-trifluoroethanesulfonamide
CID 91216605
[(1R,3S)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 89101069
cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxypropyl)cyclopentan-1-ol
CID 70643910
(1S,2S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxy-2-methylpropyl)cyclopentan-1-ol
CID 70919451
[3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 142616504

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]-3-methoxypropan-2-ol (CID 143946734) is 1-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]-3-methoxypropan-2-ol is COCC(O)CNc1nc(C)c(-c2nc3ccccc3s2)c(NC2CCC(CO)C2)n1.
What is the InChIKey of 1-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]-3-methoxypropan-2-ol?
The InChIKey is FWADNCBMXMPVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-13-19(21-26-17-5-3-4-6-18(17)31-21)20(25-15-8-7-14(9-15)11-28)27-22(24-13)23-10-16(29)12-30-2/h3-6,14-16,28-29H,7-12H2,1-2H3,(H2,23,24,25,27).
What are the key properties of 1-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]-3-methoxypropan-2-ol?
1-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]-3-methoxypropan-2-ol has a molecular weight of 443.57 g/mol, XLogP of 3.05, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]-3-methoxypropan-2-ol is sourced from PubChem (CID 143946734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).