5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-spiro[7,9-dioxatricyclo[4.3.0.01,3]nonane-8,1'-cyclohexane]-6-yl-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine

C29H31N5O2S2 — CID 90965275

IUPAC5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-spiro[7,9-dioxatricyclo[4.3.0.01,3]nonane-8,1'-cyclohexane]-6-yl-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCc1nc(NCc2cccs2)nc(NC23CCC4CC42OC2(CCCCC2)O3)c1-c1nc2ccccc2s1
InChIInChI=1S/C29H31N5O2S2/c1-18-23(25-32-21-9-3-4-10-22(21)38-25)24(33-26(31-18)30-17-20-8-7-15-37-20)34-29-14-11-19-16-28(19,29)35-27(36-29)12-5-2-6-13-27/h3-4,7-10,15,19H,2,5-6,11-14,16-17H2,1H3,(H2,30,31,33,34)
InChIKeyCANHRQLGKXZXIW-UHFFFAOYSA-N
MW545.73 g/mol
LogP7.10
Rot. Bonds6

About 5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-spiro[7,9-dioxatricyclo[4.3.0.01,3]nonane-8,1'-cyclohexane]-6-yl-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine

5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-spiro[7,9-dioxatricyclo[4.3.0.01,3]nonane-8,1'-cyclohexane]-6-yl-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 90965275) has the molecular formula C29H31N5O2S2 and a molecular weight of 545.73 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-spiro[7,9-dioxatricyclo[4.3.0.01,3]nonane-8,1'-cyclohexane]-6-yl-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-spiro[7,9-dioxatricyclo[4.3.0.01,3]nonane-8,1'-cyclohexane]-6-yl-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID90965275
Molecular FormulaC29H31N5O2S2
Molecular Weight545.73 g/mol
Exact Mass545.19
IUPAC Name5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-spiro[7,9-dioxatricyclo[4.3.0.01,3]nonane-8,1'-cyclohexane]-6-yl-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCc1nc(NCc2cccs2)nc(NC23CCC4CC42OC2(CCCCC2)O3)c1-c1nc2ccccc2s1
InChIInChI=1S/C29H31N5O2S2/c1-18-23(25-32-21-9-3-4-10-22(21)38-25)24(33-26(31-18)30-17-20-8-7-15-37-20)34-29-14-11-19-16-28(19,29)35-27(36-29)12-5-2-6-13-27/h3-4,7-10,15,19H,2,5-6,11-14,16-17H2,1H3,(H2,30,31,33,34)
InChIKeyCANHRQLGKXZXIW-UHFFFAOYSA-N
XLogP7.10
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-spiro[7,9-dioxatricyclo[4.3.0.01,3]nonane-8,1'-cyclohexane]-6-yl-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

(1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
CID 70919439
(1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol
CID 58570485
3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-5-[(1-hydroxyethylamino)methyl]cyclopentane-1,2-diol
CID 91614880
5-(1,3-benzothiazol-2-yl)-4-N-cyclopentyl-6-methyl-2-N-propylpyrimidine-2,4-diamine
CID 142615828
(1R,2S,3R)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 58570950
[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
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570928
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
[(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
2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-1,2-dimethylbicyclo[3.1.0]hexan-6-ol
CID 91179176
(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
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 5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-spiro[7,9-dioxatricyclo[4.3.0.01,3]nonane-8,1'-cyclohexane]-6-yl-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-spiro[7,9-dioxatricyclo[4.3.0.01,3]nonane-8,1'-cyclohexane]-6-yl-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine (CID 90965275) is 5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-spiro[7,9-dioxatricyclo[4.3.0.01,3]nonane-8,1'-cyclohexane]-6-yl-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-spiro[7,9-dioxatricyclo[4.3.0.01,3]nonane-8,1'-cyclohexane]-6-yl-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-spiro[7,9-dioxatricyclo[4.3.0.01,3]nonane-8,1'-cyclohexane]-6-yl-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine is Cc1nc(NCc2cccs2)nc(NC23CCC4CC42OC2(CCCCC2)O3)c1-c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-spiro[7,9-dioxatricyclo[4.3.0.01,3]nonane-8,1'-cyclohexane]-6-yl-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is CANHRQLGKXZXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2S2/c1-18-23(25-32-21-9-3-4-10-22(21)38-25)24(33-26(31-18)30-17-20-8-7-15-37-20)34-29-14-11-19-16-28(19,29)35-27(36-29)12-5-2-6-13-27/h3-4,7-10,15,19H,2,5-6,11-14,16-17H2,1H3,(H2,30,31,33,34).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-spiro[7,9-dioxatricyclo[4.3.0.01,3]nonane-8,1'-cyclohexane]-6-yl-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine?
5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-spiro[7,9-dioxatricyclo[4.3.0.01,3]nonane-8,1'-cyclohexane]-6-yl-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 545.73 g/mol, XLogP of 7.10, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-spiro[7,9-dioxatricyclo[4.3.0.01,3]nonane-8,1'-cyclohexane]-6-yl-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 90965275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).