7-[(3aR,6R,6aS)-3'-(1,3-benzothiazol-5-ylmethyl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclobutane]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C25H27N5O2S — CID 138741610

IUPAC7-[(3aR,6R,6aS)-3'-(1,3-benzothiazol-5-ylmethyl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclobutane]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@H]2[C@H](n3ccc4c(N)ncnc43)CC3(CC(Cc4ccc5scnc5c4)C3)[C@H]2O1
InChIInChI=1S/C25H27N5O2S/c1-24(2)31-20-18(30-6-5-16-22(26)27-12-28-23(16)30)11-25(21(20)32-24)9-15(10-25)7-14-3-4-19-17(8-14)29-13-33-19/h3-6,8,12-13,15,18,20-21H,7,9-11H2,1-2H3,(H2,26,27,28)/t15?,18-,20+,21+,25?/m1/s1
InChIKeyTXZOSFFSICAPES-CDLBYZDUSA-N
MW461.59 g/mol
LogP4.73
Rot. Bonds3

About 7-[(3aR,6R,6aS)-3'-(1,3-benzothiazol-5-ylmethyl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclobutane]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aR,6R,6aS)-3'-(1,3-benzothiazol-5-ylmethyl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclobutane]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 138741610) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 7-[(3aR,6R,6aS)-3'-(1,3-benzothiazol-5-ylmethyl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclobutane]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aR,6R,6aS)-3'-(1,3-benzothiazol-5-ylmethyl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclobutane]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID138741610
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name7-[(3aR,6R,6aS)-3'-(1,3-benzothiazol-5-ylmethyl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclobutane]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@H]2[C@H](n3ccc4c(N)ncnc43)CC3(CC(Cc4ccc5scnc5c4)C3)[C@H]2O1
InChIInChI=1S/C25H27N5O2S/c1-24(2)31-20-18(30-6-5-16-22(26)27-12-28-23(16)30)11-25(21(20)32-24)9-15(10-25)7-14-3-4-19-17(8-14)29-13-33-19/h3-6,8,12-13,15,18,20-21H,7,9-11H2,1-2H3,(H2,26,27,28)/t15?,18-,20+,21+,25?/m1/s1
InChIKeyTXZOSFFSICAPES-CDLBYZDUSA-N
XLogP4.73
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[(3aR,6R,6aS)-3'-(1,3-benzothiazol-5-ylmethyl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclobutane]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

7-[[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,3'-cyclobutane]-1'-yl]methyl]-3-bromoquinolin-2-amine
CID 155334533
1-[[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,3'-cyclobutane]-1'-yl]methyl]-6-chloropyridin-2-one
CID 155335098
7-[(3aR,4R,6R,6aS)-1',2,2-trimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,3'-cyclobutene]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 166881992
(6R,7S,8R)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(1,3-benzothiazol-5-yloxy)spiro[3.4]octane-7,8-diol
CID 162495217
7-[(3aS,4S,6R,6aS)-4-ethenyl-4-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155165020
7-[2-[(3aS,4R,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-5-fluoroquinolin-2-amine
CID 155164875
pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate
CID 164730711
7-[(3aR,4R,6R,6aS)-4-ethenyl-2,2,3a,4-tetramethyl-6,6a-dihydro-5H-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 146346298
7-[(3aS,4R,6S,6aR)-6-[2-(3-chloroquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126638012
7-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-prop-2-enyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134416984
7-[(3aR,6R,6aS)-4,4-diethyl-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 165109181
7-[(1R,2S,4S,5R,6S)-2-ethenyl-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 138688172

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,6R,6aS)-3'-(1,3-benzothiazol-5-ylmethyl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclobutane]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aR,6R,6aS)-3'-(1,3-benzothiazol-5-ylmethyl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclobutane]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 138741610) is 7-[(3aR,6R,6aS)-3'-(1,3-benzothiazol-5-ylmethyl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclobutane]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aR,6R,6aS)-3'-(1,3-benzothiazol-5-ylmethyl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclobutane]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aR,6R,6aS)-3'-(1,3-benzothiazol-5-ylmethyl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclobutane]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CC1(C)O[C@H]2[C@H](n3ccc4c(N)ncnc43)CC3(CC(Cc4ccc5scnc5c4)C3)[C@H]2O1.
What is the InChIKey of 7-[(3aR,6R,6aS)-3'-(1,3-benzothiazol-5-ylmethyl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclobutane]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is TXZOSFFSICAPES-CDLBYZDUSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-24(2)31-20-18(30-6-5-16-22(26)27-12-28-23(16)30)11-25(21(20)32-24)9-15(10-25)7-14-3-4-19-17(8-14)29-13-33-19/h3-6,8,12-13,15,18,20-21H,7,9-11H2,1-2H3,(H2,26,27,28)/t15?,18-,20+,21+,25?/m1/s1.
What are the key properties of 7-[(3aR,6R,6aS)-3'-(1,3-benzothiazol-5-ylmethyl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclobutane]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3aR,6R,6aS)-3'-(1,3-benzothiazol-5-ylmethyl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclobutane]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 461.59 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,6R,6aS)-3'-(1,3-benzothiazol-5-ylmethyl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclobutane]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 138741610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).