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]sulfonylmethyl]benzonitrile

C30H35N11O3S — CID 129269875

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]sulfonylmethyl]benzonitrile
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)Cc5ccc(C#N)cc5)cccn4n3)cn2)CC1
InChIInChI=1S/C30H35N11O3S/c1-36-11-13-37(14-12-36)28(42)20-39-17-24(16-32-39)33-30-34-29-27(3-2-10-40(29)35-30)38-18-25-8-9-26(19-38)41(25)45(43,44)21-23-6-4-22(15-31)5-7-23/h2-7,10,16-17,25-26H,8-9,11-14,18-21H2,1H3,(H,33,35)
InChIKeyMKVZSUSUFLJTEZ-UHFFFAOYSA-N
MW629.75 g/mol
LogP1.50
Rot. Bonds8

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]sulfonylmethyl]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]sulfonylmethyl]benzonitrile (PubChem CID 129269875) has the molecular formula C30H35N11O3S and a molecular weight of 629.75 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]sulfonylmethyl]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]sulfonylmethyl]benzonitrile
PubChem CID129269875
Molecular FormulaC30H35N11O3S
Molecular Weight629.75 g/mol
Exact Mass629.26
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]sulfonylmethyl]benzonitrile
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)Cc5ccc(C#N)cc5)cccn4n3)cn2)CC1
InChIInChI=1S/C30H35N11O3S/c1-36-11-13-37(14-12-36)28(42)20-39-17-24(16-32-39)33-30-34-29-27(3-2-10-40(29)35-30)38-18-25-8-9-26(19-38)41(25)45(43,44)21-23-6-4-22(15-31)5-7-23/h2-7,10,16-17,25-26H,8-9,11-14,18-21H2,1H3,(H,33,35)
InChIKeyMKVZSUSUFLJTEZ-UHFFFAOYSA-N
XLogP1.50
TPSA148.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.75
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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]sulfonylmethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]sulfonylmethyl]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]sulfonylmethyl]benzonitrile (CID 129269875) 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]sulfonylmethyl]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]sulfonylmethyl]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]sulfonylmethyl]benzonitrile is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)Cc5ccc(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]sulfonylmethyl]benzonitrile?
The InChIKey is MKVZSUSUFLJTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N11O3S/c1-36-11-13-37(14-12-36)28(42)20-39-17-24(16-32-39)33-30-34-29-27(3-2-10-40(29)35-30)38-18-25-8-9-26(19-38)41(25)45(43,44)21-23-6-4-22(15-31)5-7-23/h2-7,10,16-17,25-26H,8-9,11-14,18-21H2,1H3,(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]sulfonylmethyl]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]sulfonylmethyl]benzonitrile has a molecular weight of 629.75 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 12 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]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 129269875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).