4-[6-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C42H52N8O6Si — CID 174048061

IUPAC4-[6-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCCC(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1nc(NC(=O)OC)nc2cnn(Cc3ncc(C4=CCN(C(=O)O)CC4)cc3OC)c12
InChIInChI=1S/C42H52N8O6Si/c1-7-14-31(21-24-56-57(42(2,3)4,32-15-10-8-11-16-32)33-17-12-9-13-18-33)45-38-37-34(46-39(47-38)48-40(51)55-6)27-44-50(37)28-35-36(54-5)25-30(26-43-35)29-19-22-49(23-20-29)41(52)53/h8-13,15-19,25-27,31H,7,14,20-24,28H2,1-6H3,(H,52,53)(H2,45,46,47,48,51)
InChIKeyGMLBKDGMDBGNGL-UHFFFAOYSA-N
MW793.01 g/mol
LogP6.77
Rot. Bonds15

About 4-[6-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[6-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 174048061) has the molecular formula C42H52N8O6Si and a molecular weight of 793.01 g/mol. Its IUPAC name is 4-[6-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID174048061
Molecular FormulaC42H52N8O6Si
Molecular Weight793.01 g/mol
Exact Mass792.38
IUPAC Name4-[6-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCCC(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1nc(NC(=O)OC)nc2cnn(Cc3ncc(C4=CCN(C(=O)O)CC4)cc3OC)c12
InChIInChI=1S/C42H52N8O6Si/c1-7-14-31(21-24-56-57(42(2,3)4,32-15-10-8-11-16-32)33-17-12-9-13-18-33)45-38-37-34(46-39(47-38)48-40(51)55-6)27-44-50(37)28-35-36(54-5)25-30(26-43-35)29-19-22-49(23-20-29)41(52)53/h8-13,15-19,25-27,31H,7,14,20-24,28H2,1-6H3,(H,52,53)(H2,45,46,47,48,51)
InChIKeyGMLBKDGMDBGNGL-UHFFFAOYSA-N
XLogP6.77
TPSA165.85 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.01
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[6-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[6-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 174048061) is 4-[6-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[6-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is CCCC(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1nc(NC(=O)OC)nc2cnn(Cc3ncc(C4=CCN(C(=O)O)CC4)cc3OC)c12.
What is the InChIKey of 4-[6-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is GMLBKDGMDBGNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N8O6Si/c1-7-14-31(21-24-56-57(42(2,3)4,32-15-10-8-11-16-32)33-17-12-9-13-18-33)45-38-37-34(46-39(47-38)48-40(51)55-6)27-44-50(37)28-35-36(54-5)25-30(26-43-35)29-19-22-49(23-20-29)41(52)53/h8-13,15-19,25-27,31H,7,14,20-24,28H2,1-6H3,(H,52,53)(H2,45,46,47,48,51).
What are the key properties of 4-[6-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[6-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 793.01 g/mol, XLogP of 6.77, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 174048061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).