2-[4-[[8-[6-[(4-chlorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C28H33ClN10O — CID 129247021

IUPAC2-[4-[[8-[6-[(4-chlorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-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(N5CC6CC(C5)N6Cc5ccc(Cl)cc5)cccn4n3)cn2)CC1
InChIInChI=1S/C28H33ClN10O/c1-34-9-11-35(12-10-34)26(40)19-37-16-22(14-30-37)31-28-32-27-25(3-2-8-39(27)33-28)36-17-23-13-24(18-36)38(23)15-20-4-6-21(29)7-5-20/h2-8,14,16,23-24H,9-13,15,17-19H2,1H3,(H,31,33)
InChIKeyWTIMRJLADXZNHP-UHFFFAOYSA-N
MW561.09 g/mol
LogP2.56
Rot. Bonds7

About 2-[4-[[8-[6-[(4-chlorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-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-[6-[(4-chlorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 129247021) has the molecular formula C28H33ClN10O and a molecular weight of 561.09 g/mol. Its IUPAC name is 2-[4-[[8-[6-[(4-chlorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-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-[6-[(4-chlorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID129247021
Molecular FormulaC28H33ClN10O
Molecular Weight561.09 g/mol
Exact Mass560.25
IUPAC Name2-[4-[[8-[6-[(4-chlorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-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(N5CC6CC(C5)N6Cc5ccc(Cl)cc5)cccn4n3)cn2)CC1
InChIInChI=1S/C28H33ClN10O/c1-34-9-11-35(12-10-34)26(40)19-37-16-22(14-30-37)31-28-32-27-25(3-2-8-39(27)33-28)36-17-23-13-24(18-36)38(23)15-20-4-6-21(29)7-5-20/h2-8,14,16,23-24H,9-13,15,17-19H2,1H3,(H,31,33)
InChIKeyWTIMRJLADXZNHP-UHFFFAOYSA-N
XLogP2.56
TPSA90.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.09
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[8-[6-[(4-chlorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-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-[6-[(4-chlorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-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-[6-[(4-chlorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 129247021) is 2-[4-[[8-[6-[(4-chlorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-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-[6-[(4-chlorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-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-[6-[(4-chlorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-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(N5CC6CC(C5)N6Cc5ccc(Cl)cc5)cccn4n3)cn2)CC1.
What is the InChIKey of 2-[4-[[8-[6-[(4-chlorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-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 WTIMRJLADXZNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN10O/c1-34-9-11-35(12-10-34)26(40)19-37-16-22(14-30-37)31-28-32-27-25(3-2-8-39(27)33-28)36-17-23-13-24(18-36)38(23)15-20-4-6-21(29)7-5-20/h2-8,14,16,23-24H,9-13,15,17-19H2,1H3,(H,31,33).
What are the key properties of 2-[4-[[8-[6-[(4-chlorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-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-[6-[(4-chlorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-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 561.09 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[6-[(4-chlorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-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 129247021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).