2-[[5-hydroxy-6-methyl-2-[[1-[4-(2-pyridin-3-ylethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid

C27H31N5O4 — CID 58257468

About 2-[[5-hydroxy-6-methyl-2-[[1-[4-(2-pyridin-3-ylethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid

2-[[5-hydroxy-6-methyl-2-[[1-[4-(2-pyridin-3-ylethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid (PubChem CID 58257468) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[[5-hydroxy-6-methyl-2-[[1-[4-(2-pyridin-3-ylethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-hydroxy-6-methyl-2-[[1-[4-(2-pyridin-3-ylethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid
• PubChem CID: 58257468
• Molecular Formula: C27H31N5O4
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.24
• IUPAC Name: 2-[[5-hydroxy-6-methyl-2-[[1-[4-(2-pyridin-3-ylethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid
• SMILES: Cc1nc(CC2CCN(c3ccc(CCc4cccnc4)cc3)CC2)nc(C(=O)NCC(=O)O)c1O
• InChI: InChI=1S/C27H31N5O4/c1-18-26(35)25(27(36)29-17-24(33)34)31-23(30-18)15-20-10-13-32(14-11-20)22-8-6-19(7-9-22)4-5-21-3-2-12-28-16-21/h2-3,6-9,12,16,20,35H,4-5,10-11,13-15,17H2,1H3,(H,29,36)(H,33,34)
• InChIKey: PSWHESBEBDSVIU-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 128.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-hydroxy-6-methyl-2-[[1-[4-(2-pyridin-3-ylethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[5-hydroxy-6-methyl-2-[[1-[4-(2-pyridin-3-ylethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid (CID 58257468) is 2-[[5-hydroxy-6-methyl-2-[[1-[4-(2-pyridin-3-ylethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[5-hydroxy-6-methyl-2-[[1-[4-(2-pyridin-3-ylethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[5-hydroxy-6-methyl-2-[[1-[4-(2-pyridin-3-ylethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid is Cc1nc(CC2CCN(c3ccc(CCc4cccnc4)cc3)CC2)nc(C(=O)NCC(=O)O)c1O.

What is the InChIKey of 2-[[5-hydroxy-6-methyl-2-[[1-[4-(2-pyridin-3-ylethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid?

The InChIKey is PSWHESBEBDSVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-18-26(35)25(27(36)29-17-24(33)34)31-23(30-18)15-20-10-13-32(14-11-20)22-8-6-19(7-9-22)4-5-21-3-2-12-28-16-21/h2-3,6-9,12,16,20,35H,4-5,10-11,13-15,17H2,1H3,(H,29,36)(H,33,34).

What are the key properties of 2-[[5-hydroxy-6-methyl-2-[[1-[4-(2-pyridin-3-ylethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid?

2-[[5-hydroxy-6-methyl-2-[[1-[4-(2-pyridin-3-ylethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid has a molecular weight of 489.58 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-hydroxy-6-methyl-2-[[1-[4-(2-pyridin-3-ylethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 58257468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).