(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-(difluoromethyl)cyclopentan-1-ol

C22H27F2N5O2S — CID 70919398

IUPAC(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-(difluoromethyl)cyclopentan-1-ol
SMILESCCOCCNc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](C(F)F)C[C@H]2O)n1
InChIInChI=1S/C22H27F2N5O2S/c1-3-31-9-8-25-22-26-12(2)18(21-28-14-6-4-5-7-17(14)32-21)20(29-22)27-15-10-13(19(23)24)11-16(15)30/h4-7,13,15-16,19,30H,3,8-11H2,1-2H3,(H2,25,26,27,29)/t13-,15+,16+/m0/s1
InChIKeyXPDDIRHIZKUZJZ-NUEKZKHPSA-N
MW463.55 g/mol
LogP4.33
Rot. Bonds9

About (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-(difluoromethyl)cyclopentan-1-ol

(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-(difluoromethyl)cyclopentan-1-ol (PubChem CID 70919398) has the molecular formula C22H27F2N5O2S and a molecular weight of 463.55 g/mol. Its IUPAC name is (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-(difluoromethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-(difluoromethyl)cyclopentan-1-ol
PubChem CID70919398
Molecular FormulaC22H27F2N5O2S
Molecular Weight463.55 g/mol
Exact Mass463.19
IUPAC Name(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-(difluoromethyl)cyclopentan-1-ol
SMILESCCOCCNc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](C(F)F)C[C@H]2O)n1
InChIInChI=1S/C22H27F2N5O2S/c1-3-31-9-8-25-22-26-12(2)18(21-28-14-6-4-5-7-17(14)32-21)20(29-22)27-15-10-13(19(23)24)11-16(15)30/h4-7,13,15-16,19,30H,3,8-11H2,1-2H3,(H2,25,26,27,29)/t13-,15+,16+/m0/s1
InChIKeyXPDDIRHIZKUZJZ-NUEKZKHPSA-N
XLogP4.33
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(3-ethoxypropylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570567
(1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride
CID 158069943
[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,2R,3S,5R)-3-(difluoromethyl)-5-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 90365988
1-[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-hydroxycyclopentyl]ethanone
CID 90983105
(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
[(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 58570994
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
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,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
CID 70919477
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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-(difluoromethyl)cyclopentan-1-ol?
The IUPAC name of (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) is (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-(difluoromethyl)cyclopentan-1-ol.
What is the SMILES notation for (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-(difluoromethyl)cyclopentan-1-ol?
The canonical SMILES for (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-(difluoromethyl)cyclopentan-1-ol is CCOCCNc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](C(F)F)C[C@H]2O)n1.
What is the InChIKey of (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-(difluoromethyl)cyclopentan-1-ol?
The InChIKey is XPDDIRHIZKUZJZ-NUEKZKHPSA-N. The full InChI is InChI=1S/C22H27F2N5O2S/c1-3-31-9-8-25-22-26-12(2)18(21-28-14-6-4-5-7-17(14)32-21)20(29-22)27-15-10-13(19(23)24)11-16(15)30/h4-7,13,15-16,19,30H,3,8-11H2,1-2H3,(H2,25,26,27,29)/t13-,15+,16+/m0/s1.
What are the key properties of (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-(difluoromethyl)cyclopentan-1-ol?
(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-(difluoromethyl)cyclopentan-1-ol has a molecular weight of 463.55 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-(difluoromethyl)cyclopentan-1-ol is sourced from PubChem (CID 70919398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).