1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone

C30H38N10O2 — CID 135356600

IUPAC1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESCc1ccc(COC2C3CCC2CN(c2cccn4nc(Nc5cnn(CC(=O)N6CCN(C)CC6)c5)nc24)C3)cn1
InChIInChI=1S/C30H38N10O2/c1-21-5-6-22(14-31-21)20-42-28-23-7-8-24(28)17-38(16-23)26-4-3-9-40-29(26)34-30(35-40)33-25-15-32-39(18-25)19-27(41)37-12-10-36(2)11-13-37/h3-6,9,14-15,18,23-24,28H,7-8,10-13,16-17,19-20H2,1-2H3,(H,33,35)
InChIKeyLHMFDXVICVOJRY-UHFFFAOYSA-N
MW570.70 g/mol
LogP2.58
Rot. Bonds8

About 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone

1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (PubChem CID 135356600) has the molecular formula C30H38N10O2 and a molecular weight of 570.70 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
PubChem CID135356600
Molecular FormulaC30H38N10O2
Molecular Weight570.70 g/mol
Exact Mass570.32
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESCc1ccc(COC2C3CCC2CN(c2cccn4nc(Nc5cnn(CC(=O)N6CCN(C)CC6)c5)nc24)C3)cn1
InChIInChI=1S/C30H38N10O2/c1-21-5-6-22(14-31-21)20-42-28-23-7-8-24(28)17-38(16-23)26-4-3-9-40-29(26)34-30(35-40)33-25-15-32-39(18-25)19-27(41)37-12-10-36(2)11-13-37/h3-6,9,14-15,18,23-24,28H,7-8,10-13,16-17,19-20H2,1-2H3,(H,33,35)
InChIKeyLHMFDXVICVOJRY-UHFFFAOYSA-N
XLogP2.58
TPSA108.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (CID 135356600) is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone is Cc1ccc(COC2C3CCC2CN(c2cccn4nc(Nc5cnn(CC(=O)N6CCN(C)CC6)c5)nc24)C3)cn1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The InChIKey is LHMFDXVICVOJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N10O2/c1-21-5-6-22(14-31-21)20-42-28-23-7-8-24(28)17-38(16-23)26-4-3-9-40-29(26)34-30(35-40)33-25-15-32-39(18-25)19-27(41)37-12-10-36(2)11-13-37/h3-6,9,14-15,18,23-24,28H,7-8,10-13,16-17,19-20H2,1-2H3,(H,33,35).
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone has a molecular weight of 570.70 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone is sourced from PubChem (CID 135356600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).