2-[4-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-3-iodo-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pyrrolidine-1-carboxylic acid

C42H52IN7O6Si — CID 175331871

IUPAC2-[4-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-3-iodo-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pyrrolidine-1-carboxylic acid
SMILESCCCC(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1nc(NC(=O)OC)nc2c(I)nn(Cc3ccc(C4CCCN4C(=O)O)cc3OC)c12
InChIInChI=1S/C42H52IN7O6Si/c1-7-15-30(23-25-56-57(42(2,3)4,31-16-10-8-11-17-31)32-18-12-9-13-19-32)44-38-36-35(45-39(46-38)47-40(51)55-6)37(43)48-50(36)27-29-22-21-28(26-34(29)54-5)33-20-14-24-49(33)41(52)53/h8-13,16-19,21-22,26,30,33H,7,14-15,20,23-25,27H2,1-6H3,(H,52,53)(H2,44,45,46,47,51)
InChIKeyNWPOYRNWFGCKCL-UHFFFAOYSA-N
MW905.91 g/mol
LogP8.03
Rot. Bonds15

About 2-[4-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-3-iodo-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pyrrolidine-1-carboxylic acid

2-[4-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-3-iodo-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pyrrolidine-1-carboxylic acid (PubChem CID 175331871) has the molecular formula C42H52IN7O6Si and a molecular weight of 905.91 g/mol. Its IUPAC name is 2-[4-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-3-iodo-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-3-iodo-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pyrrolidine-1-carboxylic acid
PubChem CID175331871
Molecular FormulaC42H52IN7O6Si
Molecular Weight905.91 g/mol
Exact Mass905.28
IUPAC Name2-[4-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-3-iodo-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pyrrolidine-1-carboxylic acid
SMILESCCCC(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1nc(NC(=O)OC)nc2c(I)nn(Cc3ccc(C4CCCN4C(=O)O)cc3OC)c12
InChIInChI=1S/C42H52IN7O6Si/c1-7-15-30(23-25-56-57(42(2,3)4,31-16-10-8-11-17-31)32-18-12-9-13-19-32)44-38-36-35(45-39(46-38)47-40(51)55-6)37(43)48-50(36)27-29-22-21-28(26-34(29)54-5)33-20-14-24-49(33)41(52)53/h8-13,16-19,21-22,26,30,33H,7,14-15,20,23-25,27H2,1-6H3,(H,52,53)(H2,44,45,46,47,51)
InChIKeyNWPOYRNWFGCKCL-UHFFFAOYSA-N
XLogP8.03
TPSA152.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.91
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-3-iodo-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[4-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-3-iodo-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pyrrolidine-1-carboxylic acid (CID 175331871) is 2-[4-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-3-iodo-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[4-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-3-iodo-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[4-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-3-iodo-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pyrrolidine-1-carboxylic acid is CCCC(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1nc(NC(=O)OC)nc2c(I)nn(Cc3ccc(C4CCCN4C(=O)O)cc3OC)c12.
What is the InChIKey of 2-[4-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-3-iodo-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pyrrolidine-1-carboxylic acid?
The InChIKey is NWPOYRNWFGCKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52IN7O6Si/c1-7-15-30(23-25-56-57(42(2,3)4,31-16-10-8-11-17-31)32-18-12-9-13-19-32)44-38-36-35(45-39(46-38)47-40(51)55-6)37(43)48-50(36)27-29-22-21-28(26-34(29)54-5)33-20-14-24-49(33)41(52)53/h8-13,16-19,21-22,26,30,33H,7,14-15,20,23-25,27H2,1-6H3,(H,52,53)(H2,44,45,46,47,51).
What are the key properties of 2-[4-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-3-iodo-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pyrrolidine-1-carboxylic acid?
2-[4-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-3-iodo-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pyrrolidine-1-carboxylic acid has a molecular weight of 905.91 g/mol, XLogP of 8.03, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-3-iodo-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175331871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).