4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-methylpiperazin-2-one

C29H33N11O2 — CID 146648054

About 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-methylpiperazin-2-one

4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-methylpiperazin-2-one (PubChem CID 146648054) has the molecular formula C29H33N11O2 and a molecular weight of 567.66 g/mol. Its IUPAC name is 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-methylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-methylpiperazin-2-one
• PubChem CID: 146648054
• Molecular Formula: C29H33N11O2
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.28
• IUPAC Name: 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-methylpiperazin-2-one
• SMILES: CN1CCN(Cc2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)CC1=O
• InChI: InChI=1S/C29H33N11O2/c1-37-8-9-38(17-27(37)41)15-25-23(14-40(35-25)18-28(42)39-7-6-24-26(16-39)34-36-33-24)21-12-30-29(31-13-21)32-22-10-19-4-2-3-5-20(19)11-22/h2-5,12-14,22H,6-11,15-18H2,1H3,(H,30,31,32)(H,33,34,36)
• InChIKey: DCVGCQPXTOSWEA-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 141.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-methylpiperazin-2-one?

The IUPAC name of 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-methylpiperazin-2-one (CID 146648054) is 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-methylpiperazin-2-one.

What is the SMILES notation for 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-methylpiperazin-2-one?

The canonical SMILES for 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-methylpiperazin-2-one is CN1CCN(Cc2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)CC1=O.

What is the InChIKey of 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-methylpiperazin-2-one?

The InChIKey is DCVGCQPXTOSWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N11O2/c1-37-8-9-38(17-27(37)41)15-25-23(14-40(35-25)18-28(42)39-7-6-24-26(16-39)34-36-33-24)21-12-30-29(31-13-21)32-22-10-19-4-2-3-5-20(19)11-22/h2-5,12-14,22H,6-11,15-18H2,1H3,(H,30,31,32)(H,33,34,36).

What are the key properties of 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-methylpiperazin-2-one?

4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-methylpiperazin-2-one has a molecular weight of 567.66 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 146648054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).