2-[6-[[4-[6-(3-cyanophenyl)-2-[(5-oxopyrrolidin-2-yl)methylamino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid

C29H29N9O3 — CID 175891963

About 2-[6-[[4-[6-(3-cyanophenyl)-2-[(5-oxopyrrolidin-2-yl)methylamino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid

2-[6-[[4-[6-(3-cyanophenyl)-2-[(5-oxopyrrolidin-2-yl)methylamino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid (PubChem CID 175891963) has the molecular formula C29H29N9O3 and a molecular weight of 551.61 g/mol. Its IUPAC name is 2-[6-[[4-[6-(3-cyanophenyl)-2-[(5-oxopyrrolidin-2-yl)methylamino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[6-[[4-[6-(3-cyanophenyl)-2-[(5-oxopyrrolidin-2-yl)methylamino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid
• PubChem CID: 175891963
• Molecular Formula: C29H29N9O3
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.24
• IUPAC Name: 2-[6-[[4-[6-(3-cyanophenyl)-2-[(5-oxopyrrolidin-2-yl)methylamino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid
• SMILES: CC(C)C(C(=O)O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NCC4CCC(=O)N4)n3)nn2)n1
• InChI: InChI=1S/C29H29N9O3/c1-17(2)27(28(40)41)22-8-4-7-21(32-22)15-38-16-25(36-37-38)24-12-23(19-6-3-5-18(11-19)13-30)34-29(35-24)31-14-20-9-10-26(39)33-20/h3-8,11-12,16-17,20,27H,9-10,14-15H2,1-2H3,(H,33,39)(H,40,41)(H,31,34,35)
• InChIKey: MZTSASQAPJVTKO-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 171.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[6-(3-cyanophenyl)-2-[(5-oxopyrrolidin-2-yl)methylamino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid?

The IUPAC name of 2-[6-[[4-[6-(3-cyanophenyl)-2-[(5-oxopyrrolidin-2-yl)methylamino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid (CID 175891963) is 2-[6-[[4-[6-(3-cyanophenyl)-2-[(5-oxopyrrolidin-2-yl)methylamino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid.

What is the SMILES notation for 2-[6-[[4-[6-(3-cyanophenyl)-2-[(5-oxopyrrolidin-2-yl)methylamino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid?

The canonical SMILES for 2-[6-[[4-[6-(3-cyanophenyl)-2-[(5-oxopyrrolidin-2-yl)methylamino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NCC4CCC(=O)N4)n3)nn2)n1.

What is the InChIKey of 2-[6-[[4-[6-(3-cyanophenyl)-2-[(5-oxopyrrolidin-2-yl)methylamino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid?

The InChIKey is MZTSASQAPJVTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O3/c1-17(2)27(28(40)41)22-8-4-7-21(32-22)15-38-16-25(36-37-38)24-12-23(19-6-3-5-18(11-19)13-30)34-29(35-24)31-14-20-9-10-26(39)33-20/h3-8,11-12,16-17,20,27H,9-10,14-15H2,1-2H3,(H,33,39)(H,40,41)(H,31,34,35).

What are the key properties of 2-[6-[[4-[6-(3-cyanophenyl)-2-[(5-oxopyrrolidin-2-yl)methylamino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid?

2-[6-[[4-[6-(3-cyanophenyl)-2-[(5-oxopyrrolidin-2-yl)methylamino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid has a molecular weight of 551.61 g/mol, XLogP of 3.23, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-[6-(3-cyanophenyl)-2-[(5-oxopyrrolidin-2-yl)methylamino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid is sourced from PubChem (CID 175891963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).