7-[(3aS,4R,6R,6aR)-6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine

C31H40Cl2N6O3Si — CID 167461366

IUPAC7-[(3aS,4R,6R,6aR)-6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCn1cc(Cl)c(-c2cn([C@@H]3C[C@H](c4cccc(CO[Si](C)(C)C(C)(C)C)c4)[C@H]4OC(C)(C)O[C@H]43)c3nc(Cl)nc(N)c23)n1
InChIInChI=1S/C31H40Cl2N6O3Si/c1-30(2,3)43(7,8)40-16-17-10-9-11-18(12-17)19-13-22(26-25(19)41-31(4,5)42-26)39-14-20(24-21(32)15-38(6)37-24)23-27(34)35-29(33)36-28(23)39/h9-12,14-15,19,22,25-26H,13,16H2,1-8H3,(H2,34,35,36)/t19-,22-,25-,26+/m1/s1
InChIKeyLMCIHEOEDBMMNU-PCYJJEIWSA-N
MW643.69 g/mol
LogP7.49
Rot. Bonds6

About 7-[(3aS,4R,6R,6aR)-6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aS,4R,6R,6aR)-6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 167461366) has the molecular formula C31H40Cl2N6O3Si and a molecular weight of 643.69 g/mol. Its IUPAC name is 7-[(3aS,4R,6R,6aR)-6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aS,4R,6R,6aR)-6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID167461366
Molecular FormulaC31H40Cl2N6O3Si
Molecular Weight643.69 g/mol
Exact Mass642.23
IUPAC Name7-[(3aS,4R,6R,6aR)-6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCn1cc(Cl)c(-c2cn([C@@H]3C[C@H](c4cccc(CO[Si](C)(C)C(C)(C)C)c4)[C@H]4OC(C)(C)O[C@H]43)c3nc(Cl)nc(N)c23)n1
InChIInChI=1S/C31H40Cl2N6O3Si/c1-30(2,3)43(7,8)40-16-17-10-9-11-18(12-17)19-13-22(26-25(19)41-31(4,5)42-26)39-14-20(24-21(32)15-38(6)37-24)23-27(34)35-29(33)36-28(23)39/h9-12,14-15,19,22,25-26H,13,16H2,1-8H3,(H2,34,35,36)/t19-,22-,25-,26+/m1/s1
InChIKeyLMCIHEOEDBMMNU-PCYJJEIWSA-N
XLogP7.49
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.69
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[(3aS,4R,6R,6aR)-6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4R,6R,6aR)-6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aS,4R,6R,6aR)-6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 167461366) is 7-[(3aS,4R,6R,6aR)-6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aS,4R,6R,6aR)-6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aS,4R,6R,6aR)-6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine is Cn1cc(Cl)c(-c2cn([C@@H]3C[C@H](c4cccc(CO[Si](C)(C)C(C)(C)C)c4)[C@H]4OC(C)(C)O[C@H]43)c3nc(Cl)nc(N)c23)n1.
What is the InChIKey of 7-[(3aS,4R,6R,6aR)-6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is LMCIHEOEDBMMNU-PCYJJEIWSA-N. The full InChI is InChI=1S/C31H40Cl2N6O3Si/c1-30(2,3)43(7,8)40-16-17-10-9-11-18(12-17)19-13-22(26-25(19)41-31(4,5)42-26)39-14-20(24-21(32)15-38(6)37-24)23-27(34)35-29(33)36-28(23)39/h9-12,14-15,19,22,25-26H,13,16H2,1-8H3,(H2,34,35,36)/t19-,22-,25-,26+/m1/s1.
What are the key properties of 7-[(3aS,4R,6R,6aR)-6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3aS,4R,6R,6aR)-6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 643.69 g/mol, XLogP of 7.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4R,6R,6aR)-6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-(4-chloro-1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167461366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).