2-[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]methyl]cyclopropyl]acetonitrile

C28H37N11O — CID 129270035

About 2-[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]methyl]cyclopropyl]acetonitrile

2-[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]methyl]cyclopropyl]acetonitrile (PubChem CID 129270035) has the molecular formula C28H37N11O and a molecular weight of 543.68 g/mol. Its IUPAC name is 2-[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]methyl]cyclopropyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[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]methyl]cyclopropyl]acetonitrile
• PubChem CID: 129270035
• Molecular Formula: C28H37N11O
• Molecular Weight: 543.68 g/mol
• Exact Mass: 543.32
• IUPAC Name: 2-[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]methyl]cyclopropyl]acetonitrile
• SMILES: CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6CC5(CC#N)CC5)cccn4n3)cn2)CC1
• InChI: InChI=1S/C28H37N11O/c1-34-11-13-35(14-12-34)25(40)19-37-16-21(15-30-37)31-27-32-26-24(3-2-10-39(26)33-27)36-17-22-4-5-23(18-36)38(22)20-28(6-7-28)8-9-29/h2-3,10,15-16,22-23H,4-8,11-14,17-20H2,1H3,(H,31,33)
• InChIKey: ZKFZAKIANVZGMS-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 113.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.68
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[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]methyl]cyclopropyl]acetonitrile?

The IUPAC name of 2-[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]methyl]cyclopropyl]acetonitrile (CID 129270035) is 2-[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]methyl]cyclopropyl]acetonitrile.

What is the SMILES notation for 2-[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]methyl]cyclopropyl]acetonitrile?

The canonical SMILES for 2-[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]methyl]cyclopropyl]acetonitrile is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6CC5(CC#N)CC5)cccn4n3)cn2)CC1.

What is the InChIKey of 2-[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]methyl]cyclopropyl]acetonitrile?

The InChIKey is ZKFZAKIANVZGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N11O/c1-34-11-13-35(14-12-34)25(40)19-37-16-21(15-30-37)31-27-32-26-24(3-2-10-39(26)33-27)36-17-22-4-5-23(18-36)38(22)20-28(6-7-28)8-9-29/h2-3,10,15-16,22-23H,4-8,11-14,17-20H2,1H3,(H,31,33).

What are the key properties of 2-[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]methyl]cyclopropyl]acetonitrile?

2-[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]methyl]cyclopropyl]acetonitrile has a molecular weight of 543.68 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 129270035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).