2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[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

C26H36N10O — CID 129269858

IUPAC2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[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
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6CC5CC5)cccn4n3)cn2)CC1
InChIInChI=1S/C26H36N10O/c1-31-9-11-32(12-10-31)24(37)18-34-15-20(13-27-34)28-26-29-25-23(3-2-8-36(25)30-26)33-16-21-6-7-22(17-33)35(21)14-19-4-5-19/h2-3,8,13,15,19,21-22H,4-7,9-12,14,16-18H2,1H3,(H,28,30)
InChIKeyUENJHTOWNXKHHC-UHFFFAOYSA-N
MW504.64 g/mol
LogP1.51
Rot. Bonds7

About 2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[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-[8-(cyclopropylmethyl)-3,8-diazabicyclo[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 129269858) has the molecular formula C26H36N10O and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[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-[8-(cyclopropylmethyl)-3,8-diazabicyclo[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 CID129269858
Molecular FormulaC26H36N10O
Molecular Weight504.64 g/mol
Exact Mass504.31
IUPAC Name2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[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
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6CC5CC5)cccn4n3)cn2)CC1
InChIInChI=1S/C26H36N10O/c1-31-9-11-32(12-10-31)24(37)18-34-15-20(13-27-34)28-26-29-25-23(3-2-8-36(25)30-26)33-16-21-6-7-22(17-33)35(21)14-19-4-5-19/h2-3,8,13,15,19,21-22H,4-7,9-12,14,16-18H2,1H3,(H,28,30)
InChIKeyUENJHTOWNXKHHC-UHFFFAOYSA-N
XLogP1.51
TPSA90.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[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-[8-(cyclopropylmethyl)-3,8-diazabicyclo[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 129269858) is 2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[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-[8-(cyclopropylmethyl)-3,8-diazabicyclo[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-[8-(cyclopropylmethyl)-3,8-diazabicyclo[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 CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6CC5CC5)cccn4n3)cn2)CC1.
What is the InChIKey of 2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[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 UENJHTOWNXKHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N10O/c1-31-9-11-32(12-10-31)24(37)18-34-15-20(13-27-34)28-26-29-25-23(3-2-8-36(25)30-26)33-16-21-6-7-22(17-33)35(21)14-19-4-5-19/h2-3,8,13,15,19,21-22H,4-7,9-12,14,16-18H2,1H3,(H,28,30).
What are the key properties of 2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[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-[8-(cyclopropylmethyl)-3,8-diazabicyclo[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 504.64 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[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 129269858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).