[(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

C19H20ClN3O3S — CID 167460867

IUPAC[(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
SMILESCC1(C)O[C@@H]2[C@@H](CO)C[C@@H](n3cc(-c4cccs4)c4cnc(Cl)nc43)[C@@H]2O1
InChIInChI=1S/C19H20ClN3O3S/c1-19(2)25-15-10(9-24)6-13(16(15)26-19)23-8-12(14-4-3-5-27-14)11-7-21-18(20)22-17(11)23/h3-5,7-8,10,13,15-16,24H,6,9H2,1-2H3/t10-,13-,15-,16+/m1/s1
InChIKeyNJEIFNBRXZFZRU-NMFKLSHFSA-N
MW405.91 g/mol
LogP3.89
Rot. Bonds3

About [(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

[(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 (PubChem CID 167460867) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID167460867
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Name[(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
SMILESCC1(C)O[C@@H]2[C@@H](CO)C[C@@H](n3cc(-c4cccs4)c4cnc(Cl)nc43)[C@@H]2O1
InChIInChI=1S/C19H20ClN3O3S/c1-19(2)25-15-10(9-24)6-13(16(15)26-19)23-8-12(14-4-3-5-27-14)11-7-21-18(20)22-17(11)23/h3-5,7-8,10,13,15-16,24H,6,9H2,1-2H3/t10-,13-,15-,16+/m1/s1
InChIKeyNJEIFNBRXZFZRU-NMFKLSHFSA-N
XLogP3.89
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)O[C@@H]2[C@@H](CO)C[C@@H](n3cc(-c4cccs4)c4cnc(Cl)nc43)[C@@H]2O1.
What is the InChIKey of [(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?
The InChIKey is NJEIFNBRXZFZRU-NMFKLSHFSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c1-19(2)25-15-10(9-24)6-13(16(15)26-19)23-8-12(14-4-3-5-27-14)11-7-21-18(20)22-17(11)23/h3-5,7-8,10,13,15-16,24H,6,9H2,1-2H3/t10-,13-,15-,16+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 405.91 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 167460867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).