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

C30H42N8O2 — CID 144936865

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

2-[4-[[3-[[4-[2-[2-(2-aminoethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid;ethane (PubChem CID 144936865) has the molecular formula C30H42N8O2 and a molecular weight of 546.72 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]piperazin-1-yl]acetic acid;ethane.

Molecular Properties

• Compound Name: 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid;ethane
• PubChem CID: 144936865
• Molecular Formula: C30H42N8O2
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.34
• IUPAC Name: 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid;ethane
• SMILES: CC.NCCC1CCCN1c1ncc(-c2ccnc(Nc3cccc(CN4CCN(CC(=O)O)CC4)c3)c2)cn1
• InChI: InChI=1S/C28H36N8O2.C2H6/c29-8-6-25-5-2-10-36(25)28-31-17-23(18-32-28)22-7-9-30-26(16-22)33-24-4-1-3-21(15-24)19-34-11-13-35(14-12-34)20-27(37)38;1-2/h1,3-4,7,9,15-18,25H,2,5-6,8,10-14,19-20,29H2,(H,30,33)(H,37,38);1-2H3
• InChIKey: GVGKCBSAUWHXSX-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 123.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	3.83
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]piperazin-1-yl]acetic acid;ethane?

The IUPAC name of 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid;ethane (CID 144936865) is 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid;ethane.

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]piperazin-1-yl]acetic acid;ethane?

The canonical SMILES for 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid;ethane is CC.NCCC1CCCN1c1ncc(-c2ccnc(Nc3cccc(CN4CCN(CC(=O)O)CC4)c3)c2)cn1.

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

The InChIKey is GVGKCBSAUWHXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O2.C2H6/c29-8-6-25-5-2-10-36(25)28-31-17-23(18-32-28)22-7-9-30-26(16-22)33-24-4-1-3-21(15-24)19-34-11-13-35(14-12-34)20-27(37)38;1-2/h1,3-4,7,9,15-18,25H,2,5-6,8,10-14,19-20,29H2,(H,30,33)(H,37,38);1-2H3.

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]piperazin-1-yl]acetic acid;ethane?

2-[4-[[3-[[4-[2-[2-(2-aminoethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid;ethane has a molecular weight of 546.72 g/mol, XLogP of 3.83, 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]piperazin-1-yl]acetic acid;ethane is sourced from PubChem (CID 144936865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).