2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile

C26H32N12O — CID 134330811

IUPAC2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile
SMILESCCc1cnn(C2(CC#N)CN(c3cccn4nc(Nc5cnn(CC(=O)N6CCN(C)CC6)c5)nc34)C2)c1
InChIInChI=1S/C26H32N12O/c1-3-20-13-29-38(15-20)26(6-7-27)18-35(19-26)22-5-4-8-37-24(22)31-25(32-37)30-21-14-28-36(16-21)17-23(39)34-11-9-33(2)10-12-34/h4-5,8,13-16H,3,6,9-12,17-19H2,1-2H3,(H,30,32)
InChIKeyVODRRDNKLDTBIR-UHFFFAOYSA-N
MW528.63 g/mol
LogP1.33
Rot. Bonds8

About 2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile

2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile (PubChem CID 134330811) has the molecular formula C26H32N12O and a molecular weight of 528.63 g/mol. Its IUPAC name is 2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile
PubChem CID134330811
Molecular FormulaC26H32N12O
Molecular Weight528.63 g/mol
Exact Mass528.28
IUPAC Name2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile
SMILESCCc1cnn(C2(CC#N)CN(c3cccn4nc(Nc5cnn(CC(=O)N6CCN(C)CC6)c5)nc34)C2)c1
InChIInChI=1S/C26H32N12O/c1-3-20-13-29-38(15-20)26(6-7-27)18-35(19-26)22-5-4-8-37-24(22)31-25(32-37)30-21-14-28-36(16-21)17-23(39)34-11-9-33(2)10-12-34/h4-5,8,13-16H,3,6,9-12,17-19H2,1-2H3,(H,30,32)
InChIKeyVODRRDNKLDTBIR-UHFFFAOYSA-N
XLogP1.33
TPSA128.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile (CID 134330811) is 2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile is CCc1cnn(C2(CC#N)CN(c3cccn4nc(Nc5cnn(CC(=O)N6CCN(C)CC6)c5)nc34)C2)c1.
What is the InChIKey of 2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile?
The InChIKey is VODRRDNKLDTBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N12O/c1-3-20-13-29-38(15-20)26(6-7-27)18-35(19-26)22-5-4-8-37-24(22)31-25(32-37)30-21-14-28-36(16-21)17-23(39)34-11-9-33(2)10-12-34/h4-5,8,13-16H,3,6,9-12,17-19H2,1-2H3,(H,30,32).
What are the key properties of 2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile?
2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile has a molecular weight of 528.63 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 134330811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).