7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(1-methylpiperidin-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-[1-(benzenesulfonyl)pyrazol-3-yl]-2-chloropyrrolo[2,3-d]pyrimidine

C29H33ClN6O4S — CID 167460662

IUPAC7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(1-methylpiperidin-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-[1-(benzenesulfonyl)pyrazol-3-yl]-2-chloropyrrolo[2,3-d]pyrimidine
SMILESCN1CCC([C@H]2C[C@@H](n3cc(-c4ccn(S(=O)(=O)c5ccccc5)n4)c4cnc(Cl)nc43)[C@@H]3OC(C)(C)O[C@@H]32)CC1
InChIInChI=1S/C29H33ClN6O4S/c1-29(2)39-25-20(18-9-12-34(3)13-10-18)15-24(26(25)40-29)35-17-22(21-16-31-28(30)32-27(21)35)23-11-14-36(33-23)41(37,38)19-7-5-4-6-8-19/h4-8,11,14,16-18,20,24-26H,9-10,12-13,15H2,1-3H3/t20-,24-,25-,26+/m1/s1
InChIKeyRSSBUHXIAAXEGH-FSAHKVHBSA-N
MW597.14 g/mol
LogP4.61
Rot. Bonds5

About 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(1-methylpiperidin-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-[1-(benzenesulfonyl)pyrazol-3-yl]-2-chloropyrrolo[2,3-d]pyrimidine

7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(1-methylpiperidin-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-[1-(benzenesulfonyl)pyrazol-3-yl]-2-chloropyrrolo[2,3-d]pyrimidine (PubChem CID 167460662) has the molecular formula C29H33ClN6O4S and a molecular weight of 597.14 g/mol. Its IUPAC name is 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(1-methylpiperidin-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-[1-(benzenesulfonyl)pyrazol-3-yl]-2-chloropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(1-methylpiperidin-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-[1-(benzenesulfonyl)pyrazol-3-yl]-2-chloropyrrolo[2,3-d]pyrimidine
PubChem CID167460662
Molecular FormulaC29H33ClN6O4S
Molecular Weight597.14 g/mol
Exact Mass596.20
IUPAC Name7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(1-methylpiperidin-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-[1-(benzenesulfonyl)pyrazol-3-yl]-2-chloropyrrolo[2,3-d]pyrimidine
SMILESCN1CCC([C@H]2C[C@@H](n3cc(-c4ccn(S(=O)(=O)c5ccccc5)n4)c4cnc(Cl)nc43)[C@@H]3OC(C)(C)O[C@@H]32)CC1
InChIInChI=1S/C29H33ClN6O4S/c1-29(2)39-25-20(18-9-12-34(3)13-10-18)15-24(26(25)40-29)35-17-22(21-16-31-28(30)32-27(21)35)23-11-14-36(33-23)41(37,38)19-7-5-4-6-8-19/h4-8,11,14,16-18,20,24-26H,9-10,12-13,15H2,1-3H3/t20-,24-,25-,26+/m1/s1
InChIKeyRSSBUHXIAAXEGH-FSAHKVHBSA-N
XLogP4.61
TPSA104.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.14
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(1-methylpiperidin-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-[1-(benzenesulfonyl)pyrazol-3-yl]-2-chloropyrrolo[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-[1-(benzenesulfonyl)pyrazol-3-yl]-2-chloropyrrolo[2,3-d]pyrimidine
CID 176778204
[(3aS,4R,6R,6aR)-4-(2-chloro-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 167460867
2-[7-[(3aS,4R,6R,6aR)-6-(1-cyclopropyl-3,6-dihydro-2H-pyridin-5-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-5-yl]-4-benzyl-1,3-thiazole
CID 167461084
[(3aS,4R,6R,6aR)-4-(2-chloro-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane
CID 174041996
tert-butyl 4-[(3aS,4R,6R,6aR)-4-(4-amino-2-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]piperidine-1-carboxylate
CID 167460694
5-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]-2,4-dimethyl-1,3-oxazole
CID 2739580
7-[(3aS,4R,6R,6aR)-6-(3,5-dimethoxyphenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine
CID 167461331
1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole
CID 70700794
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[3-[[(1-methylpiperidin-4-yl)amino]methyl]cyclohexyl]pyrimidin-2-amine
CID 135255512
5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 175088289
7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-naphthalen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 167461339
7-(benzenesulfonyl)-3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[3,4-c][2,7]naphthyridine
CID 59490619

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(1-methylpiperidin-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-[1-(benzenesulfonyl)pyrazol-3-yl]-2-chloropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(1-methylpiperidin-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-[1-(benzenesulfonyl)pyrazol-3-yl]-2-chloropyrrolo[2,3-d]pyrimidine (CID 167460662) is 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(1-methylpiperidin-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-[1-(benzenesulfonyl)pyrazol-3-yl]-2-chloropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(1-methylpiperidin-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-[1-(benzenesulfonyl)pyrazol-3-yl]-2-chloropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(1-methylpiperidin-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-[1-(benzenesulfonyl)pyrazol-3-yl]-2-chloropyrrolo[2,3-d]pyrimidine is CN1CCC([C@H]2C[C@@H](n3cc(-c4ccn(S(=O)(=O)c5ccccc5)n4)c4cnc(Cl)nc43)[C@@H]3OC(C)(C)O[C@@H]32)CC1.
What is the InChIKey of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(1-methylpiperidin-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-[1-(benzenesulfonyl)pyrazol-3-yl]-2-chloropyrrolo[2,3-d]pyrimidine?
The InChIKey is RSSBUHXIAAXEGH-FSAHKVHBSA-N. The full InChI is InChI=1S/C29H33ClN6O4S/c1-29(2)39-25-20(18-9-12-34(3)13-10-18)15-24(26(25)40-29)35-17-22(21-16-31-28(30)32-27(21)35)23-11-14-36(33-23)41(37,38)19-7-5-4-6-8-19/h4-8,11,14,16-18,20,24-26H,9-10,12-13,15H2,1-3H3/t20-,24-,25-,26+/m1/s1.
What are the key properties of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(1-methylpiperidin-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-[1-(benzenesulfonyl)pyrazol-3-yl]-2-chloropyrrolo[2,3-d]pyrimidine?
7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(1-methylpiperidin-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-[1-(benzenesulfonyl)pyrazol-3-yl]-2-chloropyrrolo[2,3-d]pyrimidine has a molecular weight of 597.14 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(1-methylpiperidin-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-[1-(benzenesulfonyl)pyrazol-3-yl]-2-chloropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 167460662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).