2-[2-[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]phenyl]acetonitrile

C31H35N11O2 — CID 129270098

IUPAC2-[2-[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]phenyl]acetonitrile
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)c5ccccc5CC#N)cccn4n3)cn2)CC1
InChIInChI=1S/C31H35N11O2/c1-37-13-15-38(16-14-37)28(43)21-40-18-23(17-33-40)34-31-35-29-27(7-4-12-41(29)36-31)39-19-24-8-9-25(20-39)42(24)30(44)26-6-3-2-5-22(26)10-11-32/h2-7,12,17-18,24-25H,8-10,13-16,19-21H2,1H3,(H,34,36)
InChIKeyLEVIXCRIKBRJIU-UHFFFAOYSA-N
MW593.70 g/mol
LogP2.00
Rot. Bonds7

About 2-[2-[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]phenyl]acetonitrile

2-[2-[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]phenyl]acetonitrile (PubChem CID 129270098) has the molecular formula C31H35N11O2 and a molecular weight of 593.70 g/mol. Its IUPAC name is 2-[2-[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]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-[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]phenyl]acetonitrile
PubChem CID129270098
Molecular FormulaC31H35N11O2
Molecular Weight593.70 g/mol
Exact Mass593.30
IUPAC Name2-[2-[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]phenyl]acetonitrile
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)c5ccccc5CC#N)cccn4n3)cn2)CC1
InChIInChI=1S/C31H35N11O2/c1-37-13-15-38(16-14-37)28(43)21-40-18-23(17-33-40)34-31-35-29-27(7-4-12-41(29)36-31)39-19-24-8-9-25(20-39)42(24)30(44)26-6-3-2-5-22(26)10-11-32/h2-7,12,17-18,24-25H,8-10,13-16,19-21H2,1H3,(H,34,36)
InChIKeyLEVIXCRIKBRJIU-UHFFFAOYSA-N
XLogP2.00
TPSA130.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[2-[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]phenyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[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]phenyl]acetonitrile?
The IUPAC name of 2-[2-[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]phenyl]acetonitrile (CID 129270098) is 2-[2-[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]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-[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]phenyl]acetonitrile?
The canonical SMILES for 2-[2-[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]phenyl]acetonitrile is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)c5ccccc5CC#N)cccn4n3)cn2)CC1.
What is the InChIKey of 2-[2-[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]phenyl]acetonitrile?
The InChIKey is LEVIXCRIKBRJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N11O2/c1-37-13-15-38(16-14-37)28(43)21-40-18-23(17-33-40)34-31-35-29-27(7-4-12-41(29)36-31)39-19-24-8-9-25(20-39)42(24)30(44)26-6-3-2-5-22(26)10-11-32/h2-7,12,17-18,24-25H,8-10,13-16,19-21H2,1H3,(H,34,36).
What are the key properties of 2-[2-[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]phenyl]acetonitrile?
2-[2-[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]phenyl]acetonitrile has a molecular weight of 593.70 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[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]phenyl]acetonitrile is sourced from PubChem (CID 129270098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).