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

C29H36N10O2 — CID 129270025

IUPAC1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-(pyridin-4-ylmethoxy)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5ccncc5)cccn4n3)cn2)CC1
InChIInChI=1S/C29H36N10O2/c1-35-11-13-36(14-12-35)26(40)19-38-18-24(15-31-38)32-29-33-28-25(3-2-10-39(28)34-29)37-16-22-4-5-23(17-37)27(22)41-20-21-6-8-30-9-7-21/h2-3,6-10,15,18,22-23,27H,4-5,11-14,16-17,19-20H2,1H3,(H,32,34)/t22-,23+,27?
InChIKeyQBTDQBIAFIMTFP-APBVPVKBSA-N
MW556.68 g/mol
LogP2.27
Rot. Bonds8

About 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-(pyridin-4-ylmethoxy)-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-[(1S,5R)-8-(pyridin-4-ylmethoxy)-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 129270025) has the molecular formula C29H36N10O2 and a molecular weight of 556.68 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-(pyridin-4-ylmethoxy)-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-[(1S,5R)-8-(pyridin-4-ylmethoxy)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
PubChem CID129270025
Molecular FormulaC29H36N10O2
Molecular Weight556.68 g/mol
Exact Mass556.30
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-(pyridin-4-ylmethoxy)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5ccncc5)cccn4n3)cn2)CC1
InChIInChI=1S/C29H36N10O2/c1-35-11-13-36(14-12-35)26(40)19-38-18-24(15-31-38)32-29-33-28-25(3-2-10-39(28)34-29)37-16-22-4-5-23(17-37)27(22)41-20-21-6-8-30-9-7-21/h2-3,6-10,15,18,22-23,27H,4-5,11-14,16-17,19-20H2,1H3,(H,32,34)/t22-,23+,27?
InChIKeyQBTDQBIAFIMTFP-APBVPVKBSA-N
XLogP2.27
TPSA108.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-(pyridin-4-ylmethoxy)-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-[(1S,5R)-8-(pyridin-4-ylmethoxy)-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-[(1S,5R)-8-(pyridin-4-ylmethoxy)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (CID 129270025) is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-(pyridin-4-ylmethoxy)-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-[(1S,5R)-8-(pyridin-4-ylmethoxy)-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-[(1S,5R)-8-(pyridin-4-ylmethoxy)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5ccncc5)cccn4n3)cn2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-(pyridin-4-ylmethoxy)-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 QBTDQBIAFIMTFP-APBVPVKBSA-N. The full InChI is InChI=1S/C29H36N10O2/c1-35-11-13-36(14-12-35)26(40)19-38-18-24(15-31-38)32-29-33-28-25(3-2-10-39(28)34-29)37-16-22-4-5-23(17-37)27(22)41-20-21-6-8-30-9-7-21/h2-3,6-10,15,18,22-23,27H,4-5,11-14,16-17,19-20H2,1H3,(H,32,34)/t22-,23+,27?.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-(pyridin-4-ylmethoxy)-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-[(1S,5R)-8-(pyridin-4-ylmethoxy)-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 556.68 g/mol, XLogP of 2.27, 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-[(1S,5R)-8-(pyridin-4-ylmethoxy)-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 129270025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).