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]octane-8-carbonyl]benzonitrile

C30H33N11O2 — CID 129270073

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]octane-8-carbonyl]benzonitrile
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)c5ccc(C#N)cc5)cccn4n3)cn2)CC1
InChIInChI=1S/C30H33N11O2/c1-36-11-13-37(14-12-36)27(42)20-39-17-23(16-32-39)33-30-34-28-26(3-2-10-40(28)35-30)38-18-24-8-9-25(19-38)41(24)29(43)22-6-4-21(15-31)5-7-22/h2-7,10,16-17,24-25H,8-9,11-14,18-20H2,1H3,(H,33,35)
InChIKeyBAIHQODNQJMKTG-UHFFFAOYSA-N
MW579.67 g/mol
LogP1.81
Rot. Bonds6

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]octane-8-carbonyl]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]octane-8-carbonyl]benzonitrile (PubChem CID 129270073) has the molecular formula C30H33N11O2 and a molecular weight of 579.67 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]octane-8-carbonyl]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]octane-8-carbonyl]benzonitrile
PubChem CID129270073
Molecular FormulaC30H33N11O2
Molecular Weight579.67 g/mol
Exact Mass579.28
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]octane-8-carbonyl]benzonitrile
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)c5ccc(C#N)cc5)cccn4n3)cn2)CC1
InChIInChI=1S/C30H33N11O2/c1-36-11-13-37(14-12-36)27(42)20-39-17-23(16-32-39)33-30-34-28-26(3-2-10-40(28)35-30)38-18-24-8-9-25(19-38)41(24)29(43)22-6-4-21(15-31)5-7-22/h2-7,10,16-17,24-25H,8-9,11-14,18-20H2,1H3,(H,33,35)
InChIKeyBAIHQODNQJMKTG-UHFFFAOYSA-N
XLogP1.81
TPSA130.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 51.81
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]octane-8-carbonyl]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]octane-8-carbonyl]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]octane-8-carbonyl]benzonitrile (CID 129270073) 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]octane-8-carbonyl]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]octane-8-carbonyl]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]octane-8-carbonyl]benzonitrile is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)c5ccc(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]octane-8-carbonyl]benzonitrile?
The InChIKey is BAIHQODNQJMKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N11O2/c1-36-11-13-37(14-12-36)27(42)20-39-17-23(16-32-39)33-30-34-28-26(3-2-10-40(28)35-30)38-18-24-8-9-25(19-38)41(24)29(43)22-6-4-21(15-31)5-7-22/h2-7,10,16-17,24-25H,8-9,11-14,18-20H2,1H3,(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]octane-8-carbonyl]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]octane-8-carbonyl]benzonitrile has a molecular weight of 579.67 g/mol, XLogP of 1.81, 6 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]octane-8-carbonyl]benzonitrile is sourced from PubChem (CID 129270073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).