2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C30H34ClN9O — CID 129269851

IUPAC2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-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(C5=CC6CCC(C5)N6Cc5ccc(Cl)cc5)cccn4n3)cn2)CC1
InChIInChI=1S/C30H34ClN9O/c1-36-11-13-37(14-12-36)28(41)20-38-19-24(17-32-38)33-30-34-29-27(3-2-10-40(29)35-30)22-15-25-8-9-26(16-22)39(25)18-21-4-6-23(31)7-5-21/h2-7,10,15,17,19,25-26H,8-9,11-14,16,18,20H2,1H3,(H,33,35)
InChIKeyBGDPEWDHSTTWTM-UHFFFAOYSA-N
MW572.12 g/mol
LogP3.92
Rot. Bonds7

About 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-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-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 129269851) has the molecular formula C30H34ClN9O and a molecular weight of 572.12 g/mol. Its IUPAC name is 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-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-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID129269851
Molecular FormulaC30H34ClN9O
Molecular Weight572.12 g/mol
Exact Mass571.26
IUPAC Name2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-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(C5=CC6CCC(C5)N6Cc5ccc(Cl)cc5)cccn4n3)cn2)CC1
InChIInChI=1S/C30H34ClN9O/c1-36-11-13-37(14-12-36)28(41)20-38-19-24(17-32-38)33-30-34-29-27(3-2-10-40(29)35-30)22-15-25-8-9-26(16-22)39(25)18-21-4-6-23(31)7-5-21/h2-7,10,15,17,19,25-26H,8-9,11-14,16,18,20H2,1H3,(H,33,35)
InChIKeyBGDPEWDHSTTWTM-UHFFFAOYSA-N
XLogP3.92
TPSA86.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.12
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-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-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-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-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 129269851) is 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-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-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-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-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-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(C5=CC6CCC(C5)N6Cc5ccc(Cl)cc5)cccn4n3)cn2)CC1.
What is the InChIKey of 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-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 BGDPEWDHSTTWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN9O/c1-36-11-13-37(14-12-36)28(41)20-38-19-24(17-32-38)33-30-34-29-27(3-2-10-40(29)35-30)22-15-25-8-9-26(16-22)39(25)18-21-4-6-23(31)7-5-21/h2-7,10,15,17,19,25-26H,8-9,11-14,16,18,20H2,1H3,(H,33,35).
What are the key properties of 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-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-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-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 572.12 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-en-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 129269851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).