7-[(3aR,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine

C40H46N4O4Si — CID 155667976

IUPAC7-[(3aR,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3c2ccn3[C@@H]2C(C)=C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C40H46N4O4Si/c1-27-33(25-46-49(39(2,3)4,30-14-10-8-11-15-30)31-16-12-9-13-17-31)35-36(48-40(5,6)47-35)34(27)44-23-22-32-37(42-26-43-38(32)44)41-24-28-18-20-29(45-7)21-19-28/h8-23,26,34-36H,24-25H2,1-7H3,(H,41,42,43)/t34-,35-,36+/m1/s1
InChIKeyHCUFENPPJLSFBB-LBYVEUBFSA-N
MW674.92 g/mol
LogP7.02
Rot. Bonds10

About 7-[(3aR,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aR,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155667976) has the molecular formula C40H46N4O4Si and a molecular weight of 674.92 g/mol. Its IUPAC name is 7-[(3aR,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aR,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155667976
Molecular FormulaC40H46N4O4Si
Molecular Weight674.92 g/mol
Exact Mass674.33
IUPAC Name7-[(3aR,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3c2ccn3[C@@H]2C(C)=C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C40H46N4O4Si/c1-27-33(25-46-49(39(2,3)4,30-14-10-8-11-15-30)31-16-12-9-13-17-31)35-36(48-40(5,6)47-35)34(27)44-23-22-32-37(42-26-43-38(32)44)41-24-28-18-20-29(45-7)21-19-28/h8-23,26,34-36H,24-25H2,1-7H3,(H,41,42,43)/t34-,35-,36+/m1/s1
InChIKeyHCUFENPPJLSFBB-LBYVEUBFSA-N
XLogP7.02
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.92
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[(3aR,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aR,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 155667976) is 7-[(3aR,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aR,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aR,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(CNc2ncnc3c2ccn3[C@@H]2C(C)=C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)cc1.
What is the InChIKey of 7-[(3aR,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HCUFENPPJLSFBB-LBYVEUBFSA-N. The full InChI is InChI=1S/C40H46N4O4Si/c1-27-33(25-46-49(39(2,3)4,30-14-10-8-11-15-30)31-16-12-9-13-17-31)35-36(48-40(5,6)47-35)34(27)44-23-22-32-37(42-26-43-38(32)44)41-24-28-18-20-29(45-7)21-19-28/h8-23,26,34-36H,24-25H2,1-7H3,(H,41,42,43)/t34-,35-,36+/m1/s1.
What are the key properties of 7-[(3aR,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3aR,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 674.92 g/mol, XLogP of 7.02, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155667976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).