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-azabicyclo[3.2.1]octan-8-ylidene]acetonitrile

C25H30N10O — CID 129270037

IUPAC2-[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-azabicyclo[3.2.1]octan-8-ylidene]acetonitrile
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)C6=CC#N)cccn4n3)cn2)CC1
InChIInChI=1S/C25H30N10O/c1-31-9-11-32(12-10-31)23(36)17-34-16-20(13-27-34)28-25-29-24-22(3-2-8-35(24)30-25)33-14-18-4-5-19(15-33)21(18)6-7-26/h2-3,6,8,13,16,18-19H,4-5,9-12,14-15,17H2,1H3,(H,28,30)
InChIKeyRRTYPINXZSPDBR-UHFFFAOYSA-N
MW486.58 g/mol
LogP1.74
Rot. Bonds5

About 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-azabicyclo[3.2.1]octan-8-ylidene]acetonitrile

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-azabicyclo[3.2.1]octan-8-ylidene]acetonitrile (PubChem CID 129270037) has the molecular formula C25H30N10O and a molecular weight of 486.58 g/mol. Its IUPAC name is 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-azabicyclo[3.2.1]octan-8-ylidene]acetonitrile.

Molecular Properties

Compound Name2-[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-azabicyclo[3.2.1]octan-8-ylidene]acetonitrile
PubChem CID129270037
Molecular FormulaC25H30N10O
Molecular Weight486.58 g/mol
Exact Mass486.26
IUPAC Name2-[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-azabicyclo[3.2.1]octan-8-ylidene]acetonitrile
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)C6=CC#N)cccn4n3)cn2)CC1
InChIInChI=1S/C25H30N10O/c1-31-9-11-32(12-10-31)23(36)17-34-16-20(13-27-34)28-25-29-24-22(3-2-8-35(24)30-25)33-14-18-4-5-19(15-33)21(18)6-7-26/h2-3,6,8,13,16,18-19H,4-5,9-12,14-15,17H2,1H3,(H,28,30)
InChIKeyRRTYPINXZSPDBR-UHFFFAOYSA-N
XLogP1.74
TPSA110.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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-azabicyclo[3.2.1]octan-8-ylidene]acetonitrile?
The IUPAC name of 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-azabicyclo[3.2.1]octan-8-ylidene]acetonitrile (CID 129270037) is 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-azabicyclo[3.2.1]octan-8-ylidene]acetonitrile.
What is the SMILES notation for 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-azabicyclo[3.2.1]octan-8-ylidene]acetonitrile?
The canonical SMILES for 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-azabicyclo[3.2.1]octan-8-ylidene]acetonitrile is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)C6=CC#N)cccn4n3)cn2)CC1.
What is the InChIKey of 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-azabicyclo[3.2.1]octan-8-ylidene]acetonitrile?
The InChIKey is RRTYPINXZSPDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N10O/c1-31-9-11-32(12-10-31)23(36)17-34-16-20(13-27-34)28-25-29-24-22(3-2-8-35(24)30-25)33-14-18-4-5-19(15-33)21(18)6-7-26/h2-3,6,8,13,16,18-19H,4-5,9-12,14-15,17H2,1H3,(H,28,30).
What are the key properties of 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-azabicyclo[3.2.1]octan-8-ylidene]acetonitrile?
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-azabicyclo[3.2.1]octan-8-ylidene]acetonitrile has a molecular weight of 486.58 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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-azabicyclo[3.2.1]octan-8-ylidene]acetonitrile is sourced from PubChem (CID 129270037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).