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

C41H51N9O6Si — CID 174047789

IUPAC4-[6-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxypyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCCC(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1nc(NC(=O)OC)nc2cnn(Cc3nnc(C4=CCN(C(=O)O)CC4)cc3OC)c12
InChIInChI=1S/C41H51N9O6Si/c1-7-14-29(21-24-56-57(41(2,3)4,30-15-10-8-11-16-30)31-17-12-9-13-18-31)43-37-36-33(44-38(45-37)46-39(51)55-6)26-42-50(36)27-34-35(54-5)25-32(47-48-34)28-19-22-49(23-20-28)40(52)53/h8-13,15-19,25-26,29H,7,14,20-24,27H2,1-6H3,(H,52,53)(H2,43,44,45,46,51)
InChIKeyRLOGCIWQQOKTDY-UHFFFAOYSA-N
MW794.00 g/mol
LogP6.17
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-methoxypyridazin-3-yl]-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-methoxypyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 174047789) has the molecular formula C41H51N9O6Si and a molecular weight of 794.00 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-methoxypyridazin-3-yl]-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-methoxypyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID174047789
Molecular FormulaC41H51N9O6Si
Molecular Weight794.00 g/mol
Exact Mass793.37
IUPAC Name4-[6-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxypyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCCC(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1nc(NC(=O)OC)nc2cnn(Cc3nnc(C4=CCN(C(=O)O)CC4)cc3OC)c12
InChIInChI=1S/C41H51N9O6Si/c1-7-14-29(21-24-56-57(41(2,3)4,30-15-10-8-11-16-30)31-17-12-9-13-18-31)43-37-36-33(44-38(45-37)46-39(51)55-6)26-42-50(36)27-34-35(54-5)25-32(47-48-34)28-19-22-49(23-20-28)40(52)53/h8-13,15-19,25-26,29H,7,14,20-24,27H2,1-6H3,(H,52,53)(H2,43,44,45,46,51)
InChIKeyRLOGCIWQQOKTDY-UHFFFAOYSA-N
XLogP6.17
TPSA178.74 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.00
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-methoxypyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid with MolForge

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Related Compounds

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
tert-butyl 4-[6-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate
CID 165370790
tert-butyl 4-[5-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165370870
methyl N-[1-[[5-[[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxy-2-pyridinyl]methyl]-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 165370780
4-[6-(chloromethyl)-5-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 166681717
methyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 165370610
3-[[5-amino-1-[[3-methoxy-6-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
CID 166695233
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methanone
CID 166686492
4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 159113094
cis-(1R,2S)-2-[[3-[[2-amino-4-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]cyclopentan-1-ol
CID 177265506
tert-butyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-fluorobutan-2-yl]carbamate
CID 172759932
(3S)-3-[[5-amino-1-[[5-(7-azaspiro[3.5]non-2-en-2-yl)-3-methoxy-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
CID 165370648

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-methoxypyridazin-3-yl]-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-methoxypyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 174047789) is 4-[6-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxypyridazin-3-yl]-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-methoxypyridazin-3-yl]-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-methoxypyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is CCCC(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1nc(NC(=O)OC)nc2cnn(Cc3nnc(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-methoxypyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is RLOGCIWQQOKTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N9O6Si/c1-7-14-29(21-24-56-57(41(2,3)4,30-15-10-8-11-16-30)31-17-12-9-13-18-31)43-37-36-33(44-38(45-37)46-39(51)55-6)26-42-50(36)27-34-35(54-5)25-32(47-48-34)28-19-22-49(23-20-28)40(52)53/h8-13,15-19,25-26,29H,7,14,20-24,27H2,1-6H3,(H,52,53)(H2,43,44,45,46,51).
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-methoxypyridazin-3-yl]-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-methoxypyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 794.00 g/mol, XLogP of 6.17, 15 rotatable bonds, 3 hydrogen bond donors, and 12 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-methoxypyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 174047789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).