2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C29H35N5O8 — CID 171670077

About 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 171670077) has the molecular formula C29H35N5O8 and a molecular weight of 581.63 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 171670077
• Molecular Formula: C29H35N5O8
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.25
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
• SMILES: COCCNc1nc(-c2ccccn2)nc2c1CCN(Cc1ccc(C)cc1)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C23H27N5O.C6H8O7/c1-17-6-8-18(9-7-17)15-28-13-10-19-21(16-28)26-23(20-5-3-4-11-24-20)27-22(19)25-12-14-29-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-9,11H,10,12-16H2,1-2H3,(H,25,26,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: FNMSUXXXZGONQI-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 195.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 171670077) is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is COCCNc1nc(-c2ccccn2)nc2c1CCN(Cc1ccc(C)cc1)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is FNMSUXXXZGONQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O.C6H8O7/c1-17-6-8-18(9-7-17)15-28-13-10-19-21(16-28)26-23(20-5-3-4-11-24-20)27-22(19)25-12-14-29-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-9,11H,10,12-16H2,1-2H3,(H,25,26,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 581.63 g/mol, XLogP of 2.22, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 171670077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).