2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-2-carbamoylpiperazin-1-yl]acetic acid

C26H33N9O3 — CID 118428077

About 2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-2-carbamoylpiperazin-1-yl]acetic acid

2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-2-carbamoylpiperazin-1-yl]acetic acid (PubChem CID 118428077) has the molecular formula C26H33N9O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-2-carbamoylpiperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-2-carbamoylpiperazin-1-yl]acetic acid
• PubChem CID: 118428077
• Molecular Formula: C26H33N9O3
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.27
• IUPAC Name: 2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-2-carbamoylpiperazin-1-yl]acetic acid
• SMILES: NCCCNc1ccc(-c2ccnc(Nc3cccc(CN4CCN(CC(=O)O)C(C(N)=O)C4)c3)n2)cn1
• InChI: InChI=1S/C26H33N9O3/c27-8-2-9-29-23-6-5-19(14-31-23)21-7-10-30-26(33-21)32-20-4-1-3-18(13-20)15-34-11-12-35(17-24(36)37)22(16-34)25(28)38/h1,3-7,10,13-14,22H,2,8-9,11-12,15-17,27H2,(H2,28,38)(H,29,31)(H,36,37)(H,30,32,33)
• InChIKey: WDUQEWZKUABYIK-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 175.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	1.10
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-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-2-carbamoylpiperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-2-carbamoylpiperazin-1-yl]acetic acid (CID 118428077) is 2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-2-carbamoylpiperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-2-carbamoylpiperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-2-carbamoylpiperazin-1-yl]acetic acid is NCCCNc1ccc(-c2ccnc(Nc3cccc(CN4CCN(CC(=O)O)C(C(N)=O)C4)c3)n2)cn1.

What is the InChIKey of 2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-2-carbamoylpiperazin-1-yl]acetic acid?

The InChIKey is WDUQEWZKUABYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O3/c27-8-2-9-29-23-6-5-19(14-31-23)21-7-10-30-26(33-21)32-20-4-1-3-18(13-20)15-34-11-12-35(17-24(36)37)22(16-34)25(28)38/h1,3-7,10,13-14,22H,2,8-9,11-12,15-17,27H2,(H2,28,38)(H,29,31)(H,36,37)(H,30,32,33).

What are the key properties of 2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-2-carbamoylpiperazin-1-yl]acetic acid?

2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-2-carbamoylpiperazin-1-yl]acetic acid has a molecular weight of 519.61 g/mol, XLogP of 1.10, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-2-carbamoylpiperazin-1-yl]acetic acid is sourced from PubChem (CID 118428077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).