[3a-[[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol

C23H35N5O4S — CID 91114883

IUPAC[3a-[[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCCOCCNc1nc(C)c(-c2nc(C)c(C)s2)c(NC23CCC(CO)C2OC(C)(C)O3)n1
InChIInChI=1S/C23H35N5O4S/c1-7-30-11-10-24-21-26-14(3)17(20-25-13(2)15(4)33-20)19(27-21)28-23-9-8-16(12-29)18(23)31-22(5,6)32-23/h16,18,29H,7-12H2,1-6H3,(H2,24,26,27,28)
InChIKeyRHRRZVIQZMVKCI-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.64
Rot. Bonds9

About [3a-[[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol

[3a-[[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 91114883) has the molecular formula C23H35N5O4S and a molecular weight of 477.63 g/mol. Its IUPAC name is [3a-[[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[3a-[[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol
PubChem CID91114883
Molecular FormulaC23H35N5O4S
Molecular Weight477.63 g/mol
Exact Mass477.24
IUPAC Name[3a-[[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCCOCCNc1nc(C)c(-c2nc(C)c(C)s2)c(NC23CCC(CO)C2OC(C)(C)O3)n1
InChIInChI=1S/C23H35N5O4S/c1-7-30-11-10-24-21-26-14(3)17(20-25-13(2)15(4)33-20)19(27-21)28-23-9-8-16(12-29)18(23)31-22(5,6)32-23/h16,18,29H,7-12H2,1-6H3,(H2,24,26,27,28)
InChIKeyRHRRZVIQZMVKCI-UHFFFAOYSA-N
XLogP3.64
TPSA110.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3a-[[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol with MolForge

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Related Compounds

1-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]-3-tert-butylurea
CID 90875901
[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-[[2-(2-ethoxyethylamino)-5-(5-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 91219081
[3a-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol
CID 91374588
[3a-[[5-(5-tert-butylfuro[2,3-c]pyridin-2-yl)-2-(2,2-dimethylpropylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol
CID 91534673
[(1S,2R,3S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 162587051
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
1-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-3-(ethylsulfonylmethyl)cyclopentane-1,2-diol
CID 123889004
(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
[(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
[3-[[5-[4-[[3a-[[5-[4-[[2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentyl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-6-(hydroxymethyl)-2-methyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-2-yl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 91063988
6-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol
CID 91223404

Frequently Asked Questions

What is the IUPAC name of [3a-[[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [3a-[[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol (CID 91114883) is [3a-[[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [3a-[[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [3a-[[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol is CCOCCNc1nc(C)c(-c2nc(C)c(C)s2)c(NC23CCC(CO)C2OC(C)(C)O3)n1.
What is the InChIKey of [3a-[[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol?
The InChIKey is RHRRZVIQZMVKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O4S/c1-7-30-11-10-24-21-26-14(3)17(20-25-13(2)15(4)33-20)19(27-21)28-23-9-8-16(12-29)18(23)31-22(5,6)32-23/h16,18,29H,7-12H2,1-6H3,(H2,24,26,27,28).
What are the key properties of [3a-[[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol?
[3a-[[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol has a molecular weight of 477.63 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3a-[[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 91114883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).