(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-[hydroxy-(1-methylimidazol-2-yl)methyl]cyclopentan-1-ol

C24H26F3N7O2S — CID 70644164

IUPAC(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-[hydroxy-(1-methylimidazol-2-yl)methyl]cyclopentan-1-ol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](C(O)c3nccn3C)C[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H26F3N7O2S/c1-12-18(22-32-14-5-3-4-6-17(14)37-22)20(33-23(30-12)29-11-24(25,26)27)31-15-9-13(10-16(15)35)19(36)21-28-7-8-34(21)2/h3-8,13,15-16,19,35-36H,9-11H2,1-2H3,(H2,29,30,31,33)/t13-,15+,16+,19?/m0/s1
InChIKeyVZECWDFBAGJWOE-DNCAHWDISA-N
MW533.58 g/mol
LogP4.05
Rot. Bonds7

About (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-[hydroxy-(1-methylimidazol-2-yl)methyl]cyclopentan-1-ol

(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-[hydroxy-(1-methylimidazol-2-yl)methyl]cyclopentan-1-ol (PubChem CID 70644164) has the molecular formula C24H26F3N7O2S and a molecular weight of 533.58 g/mol. Its IUPAC name is (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-[hydroxy-(1-methylimidazol-2-yl)methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-[hydroxy-(1-methylimidazol-2-yl)methyl]cyclopentan-1-ol
PubChem CID70644164
Molecular FormulaC24H26F3N7O2S
Molecular Weight533.58 g/mol
Exact Mass533.18
IUPAC Name(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-[hydroxy-(1-methylimidazol-2-yl)methyl]cyclopentan-1-ol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](C(O)c3nccn3C)C[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H26F3N7O2S/c1-12-18(22-32-14-5-3-4-6-17(14)37-22)20(33-23(30-12)29-11-24(25,26)27)31-15-9-13(10-16(15)35)19(36)21-28-7-8-34(21)2/h3-8,13,15-16,19,35-36H,9-11H2,1-2H3,(H2,29,30,31,33)/t13-,15+,16+,19?/m0/s1
InChIKeyVZECWDFBAGJWOE-DNCAHWDISA-N
XLogP4.05
TPSA121.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-[hydroxy-(1-methylimidazol-2-yl)methyl]cyclopentan-1-ol with MolForge

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Related Compounds

1-[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-hydroxycyclopentyl]ethanone
CID 90983105
trans-(1R,3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 58570288
4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[(1-methylimidazol-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(1,3-benzothiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 162564318
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
cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-[hydroxy(1H-imidazol-2-yl)methyl]cyclopentan-1-ol
CID 70644159
(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-(difluoromethyl)cyclopentan-1-ol
CID 70919398
[3-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]-(1-methylimidazol-2-yl)methanol
CID 143946612
4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide
CID 77447004
[4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 76833026
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)cyclopentane-1,2-diol
CID 58570228
[(1S,3R,4R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-hydroxycyclopentyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 70919383

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-[hydroxy-(1-methylimidazol-2-yl)methyl]cyclopentan-1-ol?
The IUPAC name of (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-[hydroxy-(1-methylimidazol-2-yl)methyl]cyclopentan-1-ol (CID 70644164) is (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-[hydroxy-(1-methylimidazol-2-yl)methyl]cyclopentan-1-ol.
What is the SMILES notation for (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-[hydroxy-(1-methylimidazol-2-yl)methyl]cyclopentan-1-ol?
The canonical SMILES for (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-[hydroxy-(1-methylimidazol-2-yl)methyl]cyclopentan-1-ol is Cc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](C(O)c3nccn3C)C[C@H]2O)c1-c1nc2ccccc2s1.
What is the InChIKey of (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-[hydroxy-(1-methylimidazol-2-yl)methyl]cyclopentan-1-ol?
The InChIKey is VZECWDFBAGJWOE-DNCAHWDISA-N. The full InChI is InChI=1S/C24H26F3N7O2S/c1-12-18(22-32-14-5-3-4-6-17(14)37-22)20(33-23(30-12)29-11-24(25,26)27)31-15-9-13(10-16(15)35)19(36)21-28-7-8-34(21)2/h3-8,13,15-16,19,35-36H,9-11H2,1-2H3,(H2,29,30,31,33)/t13-,15+,16+,19?/m0/s1.
What are the key properties of (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-[hydroxy-(1-methylimidazol-2-yl)methyl]cyclopentan-1-ol?
(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-[hydroxy-(1-methylimidazol-2-yl)methyl]cyclopentan-1-ol has a molecular weight of 533.58 g/mol, XLogP of 4.05, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-[hydroxy-(1-methylimidazol-2-yl)methyl]cyclopentan-1-ol is sourced from PubChem (CID 70644164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).