7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(phenylmethoxy)pentyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

C37H46N4O3Si — CID 67701267

IUPAC7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(phenylmethoxy)pentyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C)[Si](C)(C)OC(COCc1ccccc1)C(CCn1cc(-c2ccccc2)c2c(N)ncnc21)OCc1ccccc1
InChIInChI=1S/C37H46N4O3Si/c1-37(2,3)45(4,5)44-33(26-42-24-28-15-9-6-10-16-28)32(43-25-29-17-11-7-12-18-29)21-22-41-23-31(30-19-13-8-14-20-30)34-35(38)39-27-40-36(34)41/h6-20,23,27,32-33H,21-22,24-26H2,1-5H3,(H2,38,39,40)
InChIKeyAFLMCMJULQHDAA-UHFFFAOYSA-N
MW622.89 g/mol
LogP8.26
Rot. Bonds14

About 7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(phenylmethoxy)pentyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(phenylmethoxy)pentyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 67701267) has the molecular formula C37H46N4O3Si and a molecular weight of 622.89 g/mol. Its IUPAC name is 7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(phenylmethoxy)pentyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(phenylmethoxy)pentyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID67701267
Molecular FormulaC37H46N4O3Si
Molecular Weight622.89 g/mol
Exact Mass622.33
IUPAC Name7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(phenylmethoxy)pentyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C)[Si](C)(C)OC(COCc1ccccc1)C(CCn1cc(-c2ccccc2)c2c(N)ncnc21)OCc1ccccc1
InChIInChI=1S/C37H46N4O3Si/c1-37(2,3)45(4,5)44-33(26-42-24-28-15-9-6-10-16-28)32(43-25-29-17-11-7-12-18-29)21-22-41-23-31(30-19-13-8-14-20-30)34-35(38)39-27-40-36(34)41/h6-20,23,27,32-33H,21-22,24-26H2,1-5H3,(H2,38,39,40)
InChIKeyAFLMCMJULQHDAA-UHFFFAOYSA-N
XLogP8.26
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.89
LogP ≤ 58.26
H-Bond Donors ≤ 51
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 7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(phenylmethoxy)pentyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(phenylmethoxy)pentyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 67701267) is 7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(phenylmethoxy)pentyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(phenylmethoxy)pentyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(phenylmethoxy)pentyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is CC(C)(C)[Si](C)(C)OC(COCc1ccccc1)C(CCn1cc(-c2ccccc2)c2c(N)ncnc21)OCc1ccccc1.
What is the InChIKey of 7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(phenylmethoxy)pentyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is AFLMCMJULQHDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O3Si/c1-37(2,3)45(4,5)44-33(26-42-24-28-15-9-6-10-16-28)32(43-25-29-17-11-7-12-18-29)21-22-41-23-31(30-19-13-8-14-20-30)34-35(38)39-27-40-36(34)41/h6-20,23,27,32-33H,21-22,24-26H2,1-5H3,(H2,38,39,40).
What are the key properties of 7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(phenylmethoxy)pentyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(phenylmethoxy)pentyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 622.89 g/mol, XLogP of 8.26, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(phenylmethoxy)pentyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 67701267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).