2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N-[3-[(2-oxo-1H-pyrimidin-6-yl)amino]propyl]pyrimidine-4-carboxamide

C26H34FN9O3 — CID 19795862

About 2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N-[3-[(2-oxo-1H-pyrimidin-6-yl)amino]propyl]pyrimidine-4-carboxamide

2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N-[3-[(2-oxo-1H-pyrimidin-6-yl)amino]propyl]pyrimidine-4-carboxamide (PubChem CID 19795862) has the molecular formula C26H34FN9O3 and a molecular weight of 539.62 g/mol. Its IUPAC name is 2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N-[3-[(2-oxo-1H-pyrimidin-6-yl)amino]propyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N-[3-[(2-oxo-1H-pyrimidin-6-yl)amino]propyl]pyrimidine-4-carboxamide
• PubChem CID: 19795862
• Molecular Formula: C26H34FN9O3
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.28
• IUPAC Name: 2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N-[3-[(2-oxo-1H-pyrimidin-6-yl)amino]propyl]pyrimidine-4-carboxamide
• SMILES: COc1ccc(F)cc1N1CCN(CCCNc2nccc(C(=O)NCCCNc3ccnc(=O)[nH]3)n2)CC1
• InChI: InChI=1S/C26H34FN9O3/c1-39-22-5-4-19(27)18-21(22)36-16-14-35(15-17-36)13-3-10-30-25-31-11-6-20(33-25)24(37)29-9-2-8-28-23-7-12-32-26(38)34-23/h4-7,11-12,18H,2-3,8-10,13-17H2,1H3,(H,29,37)(H,30,31,33)(H2,28,32,34,38)
• InChIKey: SQKJRNGIAOUNDV-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 140.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	4
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-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N-[3-[(2-oxo-1H-pyrimidin-6-yl)amino]propyl]pyrimidine-4-carboxamide?

The IUPAC name of 2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N-[3-[(2-oxo-1H-pyrimidin-6-yl)amino]propyl]pyrimidine-4-carboxamide (CID 19795862) is 2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N-[3-[(2-oxo-1H-pyrimidin-6-yl)amino]propyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N-[3-[(2-oxo-1H-pyrimidin-6-yl)amino]propyl]pyrimidine-4-carboxamide?

The canonical SMILES for 2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N-[3-[(2-oxo-1H-pyrimidin-6-yl)amino]propyl]pyrimidine-4-carboxamide is COc1ccc(F)cc1N1CCN(CCCNc2nccc(C(=O)NCCCNc3ccnc(=O)[nH]3)n2)CC1.

What is the InChIKey of 2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N-[3-[(2-oxo-1H-pyrimidin-6-yl)amino]propyl]pyrimidine-4-carboxamide?

The InChIKey is SQKJRNGIAOUNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN9O3/c1-39-22-5-4-19(27)18-21(22)36-16-14-35(15-17-36)13-3-10-30-25-31-11-6-20(33-25)24(37)29-9-2-8-28-23-7-12-32-26(38)34-23/h4-7,11-12,18H,2-3,8-10,13-17H2,1H3,(H,29,37)(H,30,31,33)(H2,28,32,34,38).

What are the key properties of 2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N-[3-[(2-oxo-1H-pyrimidin-6-yl)amino]propyl]pyrimidine-4-carboxamide?

2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N-[3-[(2-oxo-1H-pyrimidin-6-yl)amino]propyl]pyrimidine-4-carboxamide has a molecular weight of 539.62 g/mol, XLogP of 1.56, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N-[3-[(2-oxo-1H-pyrimidin-6-yl)amino]propyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 19795862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).