1-[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]-2-pyridin-4-ylethanone

C29H35N11O2 — CID 129269869

IUPAC1-[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]-2-pyridin-4-ylethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)Cc5ccncc5)cccn4n3)cn2)CC1
InChIInChI=1S/C29H35N11O2/c1-35-11-13-36(14-12-35)27(42)20-38-17-22(16-31-38)32-29-33-28-25(3-2-10-39(28)34-29)37-18-23-4-5-24(19-37)40(23)26(41)15-21-6-8-30-9-7-21/h2-3,6-10,16-17,23-24H,4-5,11-15,18-20H2,1H3,(H,32,34)
InChIKeyQNIJAXRMHGTRGI-UHFFFAOYSA-N
MW569.67 g/mol
LogP1.26
Rot. Bonds7

About 1-[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]-2-pyridin-4-ylethanone

1-[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]-2-pyridin-4-ylethanone (PubChem CID 129269869) has the molecular formula C29H35N11O2 and a molecular weight of 569.67 g/mol. Its IUPAC name is 1-[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]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-[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]-2-pyridin-4-ylethanone
PubChem CID129269869
Molecular FormulaC29H35N11O2
Molecular Weight569.67 g/mol
Exact Mass569.30
IUPAC Name1-[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]-2-pyridin-4-ylethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)Cc5ccncc5)cccn4n3)cn2)CC1
InChIInChI=1S/C29H35N11O2/c1-35-11-13-36(14-12-35)27(42)20-38-17-22(16-31-38)32-29-33-28-25(3-2-10-39(28)34-29)37-18-23-4-5-24(19-37)40(23)26(41)15-21-6-8-30-9-7-21/h2-3,6-10,16-17,23-24H,4-5,11-15,18-20H2,1H3,(H,32,34)
InChIKeyQNIJAXRMHGTRGI-UHFFFAOYSA-N
XLogP1.26
TPSA120.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[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]-2-pyridin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]-2-pyridin-4-ylethanone?
The IUPAC name of 1-[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]-2-pyridin-4-ylethanone (CID 129269869) is 1-[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]-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-[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]-2-pyridin-4-ylethanone?
The canonical SMILES for 1-[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]-2-pyridin-4-ylethanone is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)Cc5ccncc5)cccn4n3)cn2)CC1.
What is the InChIKey of 1-[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]-2-pyridin-4-ylethanone?
The InChIKey is QNIJAXRMHGTRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N11O2/c1-35-11-13-36(14-12-35)27(42)20-38-17-22(16-31-38)32-29-33-28-25(3-2-10-39(28)34-29)37-18-23-4-5-24(19-37)40(23)26(41)15-21-6-8-30-9-7-21/h2-3,6-10,16-17,23-24H,4-5,11-15,18-20H2,1H3,(H,32,34).
What are the key properties of 1-[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]-2-pyridin-4-ylethanone?
1-[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]-2-pyridin-4-ylethanone has a molecular weight of 569.67 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]-2-pyridin-4-ylethanone is sourced from PubChem (CID 129269869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).