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

C23H26ClN5O3 — CID 155335098

IUPAC1-[[(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
SMILESCC1(C)O[C@H]2[C@H](n3ccc4c(N)ncnc43)CC3(CC(Cn4c(Cl)cccc4=O)C3)[C@H]2O1
InChIInChI=1S/C23H26ClN5O3/c1-22(2)31-18-15(28-7-6-14-20(25)26-12-27-21(14)28)10-23(19(18)32-22)8-13(9-23)11-29-16(24)4-3-5-17(29)30/h3-7,12-13,15,18-19H,8-11H2,1-2H3,(H2,25,26,27)/t13?,15-,18+,19+,23?/m1/s1
InChIKeyTULORONJYIYHSN-LRHKRZBTSA-N
MW455.95 g/mol
LogP3.39
Rot. Bonds3

About 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

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 (PubChem CID 155335098) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID155335098
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Name1-[[(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
SMILESCC1(C)O[C@H]2[C@H](n3ccc4c(N)ncnc43)CC3(CC(Cn4c(Cl)cccc4=O)C3)[C@H]2O1
InChIInChI=1S/C23H26ClN5O3/c1-22(2)31-18-15(28-7-6-14-20(25)26-12-27-21(14)28)10-23(19(18)32-22)8-13(9-23)11-29-16(24)4-3-5-17(29)30/h3-7,12-13,15,18-19H,8-11H2,1-2H3,(H2,25,26,27)/t13?,15-,18+,19+,23?/m1/s1
InChIKeyTULORONJYIYHSN-LRHKRZBTSA-N
XLogP3.39
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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-[(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,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-[(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
7-[(1R,2S,4S,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 164730670
[(3aS,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(4-chlorophenyl)methanol
CID 135318307
7-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-(4-pyridin-2-ylbutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 139449548

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@H]2[C@H](n3ccc4c(N)ncnc43)CC3(CC(Cn4c(Cl)cccc4=O)C3)[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is TULORONJYIYHSN-LRHKRZBTSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-22(2)31-18-15(28-7-6-14-20(25)26-12-27-21(14)28)10-23(19(18)32-22)8-13(9-23)11-29-16(24)4-3-5-17(29)30/h3-7,12-13,15,18-19H,8-11H2,1-2H3,(H2,25,26,27)/t13?,15-,18+,19+,23?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 455.95 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155335098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).