4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile

C30H35N11O — CID 129269537

IUPAC4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6Cc5ccc(C#N)cc5)cccn4n3)cn2)CC1
InChIInChI=1S/C30H35N11O/c1-36-11-13-37(14-12-36)28(42)21-39-18-24(16-32-39)33-30-34-29-27(3-2-10-41(29)35-30)38-19-25-8-9-26(20-38)40(25)17-23-6-4-22(15-31)5-7-23/h2-7,10,16,18,25-26H,8-9,11-14,17,19-21H2,1H3,(H,33,35)
InChIKeyMDIUYZOGINHMLK-UHFFFAOYSA-N
MW565.69 g/mol
LogP2.17
Rot. Bonds7

About 4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile

4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile (PubChem CID 129269537) has the molecular formula C30H35N11O and a molecular weight of 565.69 g/mol. Its IUPAC name is 4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile
PubChem CID129269537
Molecular FormulaC30H35N11O
Molecular Weight565.69 g/mol
Exact Mass565.30
IUPAC Name4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6Cc5ccc(C#N)cc5)cccn4n3)cn2)CC1
InChIInChI=1S/C30H35N11O/c1-36-11-13-37(14-12-36)28(42)21-39-18-24(16-32-39)33-30-34-29-27(3-2-10-41(29)35-30)38-19-25-8-9-26(20-38)40(25)17-23-6-4-22(15-31)5-7-23/h2-7,10,16,18,25-26H,8-9,11-14,17,19-21H2,1H3,(H,33,35)
InChIKeyMDIUYZOGINHMLK-UHFFFAOYSA-N
XLogP2.17
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.69
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile (CID 129269537) is 4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6Cc5ccc(C#N)cc5)cccn4n3)cn2)CC1.
What is the InChIKey of 4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile?
The InChIKey is MDIUYZOGINHMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N11O/c1-36-11-13-37(14-12-36)28(42)21-39-18-24(16-32-39)33-30-34-29-27(3-2-10-41(29)35-30)38-19-25-8-9-26(20-38)40(25)17-23-6-4-22(15-31)5-7-23/h2-7,10,16,18,25-26H,8-9,11-14,17,19-21H2,1H3,(H,33,35).
What are the key properties of 4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile?
4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile has a molecular weight of 565.69 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile is sourced from PubChem (CID 129269537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).