[(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

C25H34ClN3O3SSi — CID 174041996

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]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H](n3cc(-c4cccs4)c4cnc(Cl)nc43)[C@@H]2O1
InChIInChI=1S/C25H34ClN3O3SSi/c1-24(2,3)34(6,7)30-14-15-11-18(21-20(15)31-25(4,5)32-21)29-13-17(19-9-8-10-33-19)16-12-27-23(26)28-22(16)29/h8-10,12-13,15,18,20-21H,11,14H2,1-7H3/t15-,18-,20-,21+/m1/s1
InChIKeyYXVYIEAFLFZKPV-SKBHOOIQSA-N
MW520.17 g/mol
LogP6.92
Rot. Bonds5

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]methoxy-tert-butyl-dimethylsilane

[(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 (PubChem CID 174041996) has the molecular formula C25H34ClN3O3SSi and a molecular weight of 520.17 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]methoxy-tert-butyl-dimethylsilane.

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]methoxy-tert-butyl-dimethylsilane
PubChem CID174041996
Molecular FormulaC25H34ClN3O3SSi
Molecular Weight520.17 g/mol
Exact Mass519.18
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]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H](n3cc(-c4cccs4)c4cnc(Cl)nc43)[C@@H]2O1
InChIInChI=1S/C25H34ClN3O3SSi/c1-24(2,3)34(6,7)30-14-15-11-18(21-20(15)31-25(4,5)32-21)29-13-17(19-9-8-10-33-19)16-12-27-23(26)28-22(16)29/h8-10,12-13,15,18,20-21H,11,14H2,1-7H3/t15-,18-,20-,21+/m1/s1
InChIKeyYXVYIEAFLFZKPV-SKBHOOIQSA-N
XLogP6.92
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.17
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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]methoxy-tert-butyl-dimethylsilane?
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]methoxy-tert-butyl-dimethylsilane (CID 174041996) 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]methoxy-tert-butyl-dimethylsilane.
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]methoxy-tert-butyl-dimethylsilane?
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]methoxy-tert-butyl-dimethylsilane is CC1(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)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]methoxy-tert-butyl-dimethylsilane?
The InChIKey is YXVYIEAFLFZKPV-SKBHOOIQSA-N. The full InChI is InChI=1S/C25H34ClN3O3SSi/c1-24(2,3)34(6,7)30-14-15-11-18(21-20(15)31-25(4,5)32-21)29-13-17(19-9-8-10-33-19)16-12-27-23(26)28-22(16)29/h8-10,12-13,15,18,20-21H,11,14H2,1-7H3/t15-,18-,20-,21+/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]methoxy-tert-butyl-dimethylsilane?
[(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 has a molecular weight of 520.17 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 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]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 174041996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).