2-[4-[[8-[(1S,5R)-8-[(4-methoxyphenyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C31H39N9O3 — CID 129270113

IUPAC2-[4-[[8-[(1S,5R)-8-[(4-methoxyphenyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ccc(COC2[C@@H]3CC[C@H]2CN(c2cccn4nc(Nc5cnn(CC(=O)N6CCN(C)CC6)c5)nc24)C3)cc1
InChIInChI=1S/C31H39N9O3/c1-36-12-14-37(15-13-36)28(41)20-39-19-25(16-32-39)33-31-34-30-27(4-3-11-40(30)35-31)38-17-23-7-8-24(18-38)29(23)43-21-22-5-9-26(42-2)10-6-22/h3-6,9-11,16,19,23-24,29H,7-8,12-15,17-18,20-21H2,1-2H3,(H,33,35)/t23-,24+,29?
InChIKeyRJSBAMLSOXGRFR-PFYMKENHSA-N
MW585.71 g/mol
LogP2.88
Rot. Bonds9

About 2-[4-[[8-[(1S,5R)-8-[(4-methoxyphenyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-[[8-[(1S,5R)-8-[(4-methoxyphenyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 129270113) has the molecular formula C31H39N9O3 and a molecular weight of 585.71 g/mol. Its IUPAC name is 2-[4-[[8-[(1S,5R)-8-[(4-methoxyphenyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[[8-[(1S,5R)-8-[(4-methoxyphenyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID129270113
Molecular FormulaC31H39N9O3
Molecular Weight585.71 g/mol
Exact Mass585.32
IUPAC Name2-[4-[[8-[(1S,5R)-8-[(4-methoxyphenyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ccc(COC2[C@@H]3CC[C@H]2CN(c2cccn4nc(Nc5cnn(CC(=O)N6CCN(C)CC6)c5)nc24)C3)cc1
InChIInChI=1S/C31H39N9O3/c1-36-12-14-37(15-13-36)28(41)20-39-19-25(16-32-39)33-31-34-30-27(4-3-11-40(30)35-31)38-17-23-7-8-24(18-38)29(23)43-21-22-5-9-26(42-2)10-6-22/h3-6,9-11,16,19,23-24,29H,7-8,12-15,17-18,20-21H2,1-2H3,(H,33,35)/t23-,24+,29?
InChIKeyRJSBAMLSOXGRFR-PFYMKENHSA-N
XLogP2.88
TPSA105.29 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[[8-[(1S,5R)-8-[(4-methoxyphenyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

8-(4-Methoxyphenyl)-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59199121
US10189836, Example 162
CID 129270112
N-(6-(2-methylpyrrolidin-1-yl)pyridin-2-yl)-6-(4-(2-(piperidin-1-yl)ethoxy)phenyl)imidazo[1,2-b]pyridazin-8-amine
CID 71526699
N-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-yl)-6-(4-(2-morpholinoethoxy)phenyl)imidazo[1,2-b]pyridazin-8-amine
CID 71526700
(R)-9-(4-methoxybenzyl)-6-methyl-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyridin-4-yl)-8,9-dihydro-1,2,2a1,6,8-pentaazabenzo[cd]azulen-7(6H)-one
CID 118146403
US10189836, Example 1
CID 129269480
US10189836, Example 151
CID 129269822
US10189836, Example 195
CID 129269888
US10189836, Example 144
CID 129270025
US10189836, Example 187
CID 129270079
US10189836, Example 129
CID 129270116
US10189836, Example 84
CID 129270216

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[(1S,5R)-8-[(4-methoxyphenyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[[8-[(1S,5R)-8-[(4-methoxyphenyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 129270113) is 2-[4-[[8-[(1S,5R)-8-[(4-methoxyphenyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[[8-[(1S,5R)-8-[(4-methoxyphenyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[[8-[(1S,5R)-8-[(4-methoxyphenyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is COc1ccc(COC2[C@@H]3CC[C@H]2CN(c2cccn4nc(Nc5cnn(CC(=O)N6CCN(C)CC6)c5)nc24)C3)cc1.
What is the InChIKey of 2-[4-[[8-[(1S,5R)-8-[(4-methoxyphenyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is RJSBAMLSOXGRFR-PFYMKENHSA-N. The full InChI is InChI=1S/C31H39N9O3/c1-36-12-14-37(15-13-36)28(41)20-39-19-25(16-32-39)33-31-34-30-27(4-3-11-40(30)35-31)38-17-23-7-8-24(18-38)29(23)43-21-22-5-9-26(42-2)10-6-22/h3-6,9-11,16,19,23-24,29H,7-8,12-15,17-18,20-21H2,1-2H3,(H,33,35)/t23-,24+,29?.
What are the key properties of 2-[4-[[8-[(1S,5R)-8-[(4-methoxyphenyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-[[8-[(1S,5R)-8-[(4-methoxyphenyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 585.71 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[(1S,5R)-8-[(4-methoxyphenyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 129270113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).