2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(2-methoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine

C28H38N4O9 — CID 171672195

About 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(2-methoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine

2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(2-methoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine (PubChem CID 171672195) has the molecular formula C28H38N4O9 and a molecular weight of 574.63 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(2-methoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine.

Molecular Properties

• Compound Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(2-methoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine
• PubChem CID: 171672195
• Molecular Formula: C28H38N4O9
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.26
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(2-methoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine
• SMILES: COc1ccccc1CN(Cc1ccnc(N2CCCC2)n1)CC1CCCO1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C22H30N4O2.C6H8O7/c1-27-21-9-3-2-7-18(21)15-25(17-20-8-6-14-28-20)16-19-10-11-23-22(24-19)26-12-4-5-13-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-3,7,9-11,20H,4-6,8,12-17H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: LWZYNNXWKBPVDZ-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 182.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(2-methoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine?

The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(2-methoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine (CID 171672195) is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(2-methoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine.

What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(2-methoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine?

The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(2-methoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine is COc1ccccc1CN(Cc1ccnc(N2CCCC2)n1)CC1CCCO1.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-methoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine?

The InChIKey is LWZYNNXWKBPVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.C6H8O7/c1-27-21-9-3-2-7-18(21)15-25(17-20-8-6-14-28-20)16-19-10-11-23-22(24-19)26-12-4-5-13-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-3,7,9-11,20H,4-6,8,12-17H2,1H3;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-methoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine?

2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(2-methoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine has a molecular weight of 574.63 g/mol, XLogP of 2.02, 13 rotatable bonds, 4 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-methoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine is sourced from PubChem (CID 171672195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).