[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

C26H29N5O4S — CID 90960250

IUPAC[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
SMILESCc1nc(NCc2ccco2)nc(NC23CCC(CO)C2OC(C)(C)O3)c1-c1nc2ccccc2s1
InChIInChI=1S/C26H29N5O4S/c1-15-20(23-29-18-8-4-5-9-19(18)36-23)22(30-24(28-15)27-13-17-7-6-12-33-17)31-26-11-10-16(14-32)21(26)34-25(2,3)35-26/h4-9,12,16,21,32H,10-11,13-14H2,1-3H3,(H2,27,28,30,31)
InChIKeyGKSPDYPLFRIDEN-UHFFFAOYSA-N
MW507.62 g/mol
LogP4.93
Rot. Bonds7

About [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

[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 (PubChem CID 90960250) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID90960250
Molecular FormulaC26H29N5O4S
Molecular Weight507.62 g/mol
Exact Mass507.19
IUPAC Name[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
SMILESCc1nc(NCc2ccco2)nc(NC23CCC(CO)C2OC(C)(C)O3)c1-c1nc2ccccc2s1
InChIInChI=1S/C26H29N5O4S/c1-15-20(23-29-18-8-4-5-9-19(18)36-23)22(30-24(28-15)27-13-17-7-6-12-33-17)31-26-11-10-16(14-32)21(26)34-25(2,3)35-26/h4-9,12,16,21,32H,10-11,13-14H2,1-3H3,(H2,27,28,30,31)
InChIKeyGKSPDYPLFRIDEN-UHFFFAOYSA-N
XLogP4.93
TPSA114.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [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 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-(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
[(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
(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
[(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 58571070
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
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
[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
[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
[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
[(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 58570903
5-[[5-(1,3-benzothiazol-2-yl)-2-(hexylamino)-6-methylpyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol
CID 90829582

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1nc(NCc2ccco2)nc(NC23CCC(CO)C2OC(C)(C)O3)c1-c1nc2ccccc2s1.
What is the InChIKey of [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?
The InChIKey is GKSPDYPLFRIDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-15-20(23-29-18-8-4-5-9-19(18)36-23)22(30-24(28-15)27-13-17-7-6-12-33-17)31-26-11-10-16(14-32)21(26)34-25(2,3)35-26/h4-9,12,16,21,32H,10-11,13-14H2,1-3H3,(H2,27,28,30,31).
What are the key properties of [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?
[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 has a molecular weight of 507.62 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 90960250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).