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

C29H31ClN6O4S — CID 176778204

IUPAC7-[(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
SMILESCN1CC=C([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/C29H31ClN6O4S/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/h4-9,11,14,16-17,20,24-26H,10,12-13,15H2,1-3H3/t20-,24-,25-,26+/m1/s1
InChIKeyLZUCJJBTMGFTCR-FSAHKVHBSA-N
MW595.13 g/mol
LogP4.53
Rot. Bonds5

About 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

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 (PubChem CID 176778204) has the molecular formula C29H31ClN6O4S and a molecular weight of 595.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID176778204
Molecular FormulaC29H31ClN6O4S
Molecular Weight595.13 g/mol
Exact Mass594.18
IUPAC Name7-[(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
SMILESCN1CC=C([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/C29H31ClN6O4S/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/h4-9,11,14,16-17,20,24-26H,10,12-13,15H2,1-3H3/t20-,24-,25-,26+/m1/s1
InChIKeyLZUCJJBTMGFTCR-FSAHKVHBSA-N
XLogP4.53
TPSA104.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.13
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC=C([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-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?
The InChIKey is LZUCJJBTMGFTCR-FSAHKVHBSA-N. The full InChI is InChI=1S/C29H31ClN6O4S/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/h4-9,11,14,16-17,20,24-26H,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-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?
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 has a molecular weight of 595.13 g/mol, XLogP of 4.53, 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-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 is sourced from PubChem (CID 176778204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).