2-[4-[[3-[[4-[2-[2-(2-aminoethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3-methylpiperazin-1-yl]acetic acid

C29H38N8O2 — CID 118429326

About 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3-methylpiperazin-1-yl]acetic acid

2-[4-[[3-[[4-[2-[2-(2-aminoethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3-methylpiperazin-1-yl]acetic acid (PubChem CID 118429326) has the molecular formula C29H38N8O2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3-methylpiperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3-methylpiperazin-1-yl]acetic acid
• PubChem CID: 118429326
• Molecular Formula: C29H38N8O2
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.31
• IUPAC Name: 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3-methylpiperazin-1-yl]acetic acid
• SMILES: CC1CN(CC(=O)O)CCN1Cc1cccc(Nc2cc(-c3cnc(N4CCCC4CCN)nc3)ccn2)c1
• InChI: InChI=1S/C29H38N8O2/c1-21-18-35(20-28(38)39)12-13-36(21)19-22-4-2-5-25(14-22)34-27-15-23(8-10-31-27)24-16-32-29(33-17-24)37-11-3-6-26(37)7-9-30/h2,4-5,8,10,14-17,21,26H,3,6-7,9,11-13,18-20,30H2,1H3,(H,31,34)(H,38,39)
• InChIKey: XIKLDKAPOPMVLT-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 123.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3-methylpiperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3-methylpiperazin-1-yl]acetic acid (CID 118429326) is 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3-methylpiperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3-methylpiperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3-methylpiperazin-1-yl]acetic acid is CC1CN(CC(=O)O)CCN1Cc1cccc(Nc2cc(-c3cnc(N4CCCC4CCN)nc3)ccn2)c1.

What is the InChIKey of 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3-methylpiperazin-1-yl]acetic acid?

The InChIKey is XIKLDKAPOPMVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O2/c1-21-18-35(20-28(38)39)12-13-36(21)19-22-4-2-5-25(14-22)34-27-15-23(8-10-31-27)24-16-32-29(33-17-24)37-11-3-6-26(37)7-9-30/h2,4-5,8,10,14-17,21,26H,3,6-7,9,11-13,18-20,30H2,1H3,(H,31,34)(H,38,39).

What are the key properties of 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3-methylpiperazin-1-yl]acetic acid?

2-[4-[[3-[[4-[2-[2-(2-aminoethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3-methylpiperazin-1-yl]acetic acid has a molecular weight of 530.68 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3-methylpiperazin-1-yl]acetic acid is sourced from PubChem (CID 118429326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).