(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide

C35H50N6O2 — CID 135264435

About (2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide

(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide (PubChem CID 135264435) has the molecular formula C35H50N6O2 and a molecular weight of 586.83 g/mol. Its IUPAC name is (2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide.

Molecular Properties

• Compound Name: (2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
• PubChem CID: 135264435
• Molecular Formula: C35H50N6O2
• Molecular Weight: 586.83 g/mol
• Exact Mass: 586.40
• IUPAC Name: (2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC)C(=O)NCCCN4CCN(C)CC4)cc3)nc2)cc1
• InChI: InChI=1S/C35H50N6O2/c1-4-5-6-7-8-24-43-32-16-14-29(15-17-32)31-26-38-34(39-27-31)30-12-10-28(11-13-30)25-33(36-2)35(42)37-18-9-19-41-22-20-40(3)21-23-41/h10-17,26-27,33,36H,4-9,18-25H2,1-3H3,(H,37,42)/t33-/m0/s1
• InChIKey: UIQQLQPRQRRKME-XIFFEERXSA-N
• XLogP: 5.04
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.83
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?

The IUPAC name of (2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide (CID 135264435) is (2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide.

What is the SMILES notation for (2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?

The canonical SMILES for (2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC)C(=O)NCCCN4CCN(C)CC4)cc3)nc2)cc1.

What is the InChIKey of (2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?

The InChIKey is UIQQLQPRQRRKME-XIFFEERXSA-N. The full InChI is InChI=1S/C35H50N6O2/c1-4-5-6-7-8-24-43-32-16-14-29(15-17-32)31-26-38-34(39-27-31)30-12-10-28(11-13-30)25-33(36-2)35(42)37-18-9-19-41-22-20-40(3)21-23-41/h10-17,26-27,33,36H,4-9,18-25H2,1-3H3,(H,37,42)/t33-/m0/s1.

What are the key properties of (2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?

(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide has a molecular weight of 586.83 g/mol, XLogP of 5.04, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide is sourced from PubChem (CID 135264435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).