3-[3-[[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-1,2-dihydrotriazolo[4,5-b]pyrazin-5-yl]benzonitrile

C31H29N11 — CID 70919118

About 3-[3-[[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-1,2-dihydrotriazolo[4,5-b]pyrazin-5-yl]benzonitrile

3-[3-[[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-1,2-dihydrotriazolo[4,5-b]pyrazin-5-yl]benzonitrile (PubChem CID 70919118) has the molecular formula C31H29N11 and a molecular weight of 555.65 g/mol. Its IUPAC name is 3-[3-[[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-1,2-dihydrotriazolo[4,5-b]pyrazin-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-[[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-1,2-dihydrotriazolo[4,5-b]pyrazin-5-yl]benzonitrile
• PubChem CID: 70919118
• Molecular Formula: C31H29N11
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.26
• IUPAC Name: 3-[3-[[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-1,2-dihydrotriazolo[4,5-b]pyrazin-5-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2cnc3c(n2)N(Cc2cccc(-c4ncc(-c5cnn(CCN6CCCC6)c5)cn4)c2)NN3)c1
• InChI: InChI=1S/C31H29N11/c32-15-22-5-3-7-24(13-22)28-19-35-30-31(37-28)42(39-38-30)20-23-6-4-8-25(14-23)29-33-16-26(17-34-29)27-18-36-41(21-27)12-11-40-9-1-2-10-40/h3-8,13-14,16-19,21,39H,1-2,9-12,20H2,(H,35,38)
• InChIKey: DSSLMGAWNXKPBY-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 123.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-1,2-dihydrotriazolo[4,5-b]pyrazin-5-yl]benzonitrile?

The IUPAC name of 3-[3-[[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-1,2-dihydrotriazolo[4,5-b]pyrazin-5-yl]benzonitrile (CID 70919118) is 3-[3-[[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-1,2-dihydrotriazolo[4,5-b]pyrazin-5-yl]benzonitrile.

What is the SMILES notation for 3-[3-[[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-1,2-dihydrotriazolo[4,5-b]pyrazin-5-yl]benzonitrile?

The canonical SMILES for 3-[3-[[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-1,2-dihydrotriazolo[4,5-b]pyrazin-5-yl]benzonitrile is N#Cc1cccc(-c2cnc3c(n2)N(Cc2cccc(-c4ncc(-c5cnn(CCN6CCCC6)c5)cn4)c2)NN3)c1.

What is the InChIKey of 3-[3-[[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-1,2-dihydrotriazolo[4,5-b]pyrazin-5-yl]benzonitrile?

The InChIKey is DSSLMGAWNXKPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N11/c32-15-22-5-3-7-24(13-22)28-19-35-30-31(37-28)42(39-38-30)20-23-6-4-8-25(14-23)29-33-16-26(17-34-29)27-18-36-41(21-27)12-11-40-9-1-2-10-40/h3-8,13-14,16-19,21,39H,1-2,9-12,20H2,(H,35,38).

What are the key properties of 3-[3-[[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-1,2-dihydrotriazolo[4,5-b]pyrazin-5-yl]benzonitrile?

3-[3-[[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-1,2-dihydrotriazolo[4,5-b]pyrazin-5-yl]benzonitrile has a molecular weight of 555.65 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-1,2-dihydrotriazolo[4,5-b]pyrazin-5-yl]benzonitrile is sourced from PubChem (CID 70919118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).