2-[3-(diethylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone

C28H33N9O — CID 155450727

About 2-[3-(diethylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone

2-[3-(diethylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone (PubChem CID 155450727) has the molecular formula C28H33N9O and a molecular weight of 511.63 g/mol. Its IUPAC name is 2-[3-(diethylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone.

Molecular Properties

• Compound Name: 2-[3-(diethylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
• PubChem CID: 155450727
• Molecular Formula: C28H33N9O
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.28
• IUPAC Name: 2-[3-(diethylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
• SMILES: CCN(CC)c1nn(CC(=O)N2CCc3n[nH]nc3C2)cc1-c1cnc(CC2Cc3ccccc3C2)nc1
• InChI: InChI=1S/C28H33N9O/c1-3-35(4-2)28-23(16-37(33-28)18-27(38)36-10-9-24-25(17-36)32-34-31-24)22-14-29-26(30-15-22)13-19-11-20-7-5-6-8-21(20)12-19/h5-8,14-16,19H,3-4,9-13,17-18H2,1-2H3,(H,31,32,34)
• InChIKey: TWPVUBBJRXJLIY-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 108.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone?

The IUPAC name of 2-[3-(diethylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone (CID 155450727) is 2-[3-(diethylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone.

What is the SMILES notation for 2-[3-(diethylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone?

The canonical SMILES for 2-[3-(diethylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone is CCN(CC)c1nn(CC(=O)N2CCc3n[nH]nc3C2)cc1-c1cnc(CC2Cc3ccccc3C2)nc1.

What is the InChIKey of 2-[3-(diethylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone?

The InChIKey is TWPVUBBJRXJLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O/c1-3-35(4-2)28-23(16-37(33-28)18-27(38)36-10-9-24-25(17-36)32-34-31-24)22-14-29-26(30-15-22)13-19-11-20-7-5-6-8-21(20)12-19/h5-8,14-16,19H,3-4,9-13,17-18H2,1-2H3,(H,31,32,34).

What are the key properties of 2-[3-(diethylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone?

2-[3-(diethylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone has a molecular weight of 511.63 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(diethylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylmethyl)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 155450727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).