N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclohexylamino]formamide;3-fluoro-3-methylbutan-2-one;1-(4-methylphenyl)-4-propylpiperazine

C31H45BrFN7O2 — CID 143664074

About N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclohexylamino]formamide;3-fluoro-3-methylbutan-2-one;1-(4-methylphenyl)-4-propylpiperazine

N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclohexylamino]formamide;3-fluoro-3-methylbutan-2-one;1-(4-methylphenyl)-4-propylpiperazine (PubChem CID 143664074) has the molecular formula C31H45BrFN7O2 and a molecular weight of 646.65 g/mol. Its IUPAC name is N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclohexylamino]formamide;3-fluoro-3-methylbutan-2-one;1-(4-methylphenyl)-4-propylpiperazine.

Molecular Properties

• Compound Name: N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclohexylamino]formamide;3-fluoro-3-methylbutan-2-one;1-(4-methylphenyl)-4-propylpiperazine
• PubChem CID: 143664074
• Molecular Formula: C31H45BrFN7O2
• Molecular Weight: 646.65 g/mol
• Exact Mass: 645.28
• IUPAC Name: N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclohexylamino]formamide;3-fluoro-3-methylbutan-2-one;1-(4-methylphenyl)-4-propylpiperazine
• SMILES: CC(=O)C(C)(C)F.CCCN1CCN(c2ccc(C)cc2)CC1.N#Cc1ncc(Br)c(N(NC=O)C2CCCCC2)n1
• InChI: InChI=1S/C14H22N2.C12H14BrN5O.C5H9FO/c1-3-8-15-9-11-16(12-10-15)14-6-4-13(2)5-7-14;13-10-7-15-11(6-14)17-12(10)18(16-8-19)9-4-2-1-3-5-9;1-4(7)5(2,3)6/h4-7H,3,8-12H2,1-2H3;7-9H,1-5H2,(H,16,19);1-3H3
• InChIKey: HBNSOVHWMBFEAF-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 105.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.65
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclohexylamino]formamide;3-fluoro-3-methylbutan-2-one;1-(4-methylphenyl)-4-propylpiperazine?

The IUPAC name of N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclohexylamino]formamide;3-fluoro-3-methylbutan-2-one;1-(4-methylphenyl)-4-propylpiperazine (CID 143664074) is N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclohexylamino]formamide;3-fluoro-3-methylbutan-2-one;1-(4-methylphenyl)-4-propylpiperazine.

What is the SMILES notation for N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclohexylamino]formamide;3-fluoro-3-methylbutan-2-one;1-(4-methylphenyl)-4-propylpiperazine?

The canonical SMILES for N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclohexylamino]formamide;3-fluoro-3-methylbutan-2-one;1-(4-methylphenyl)-4-propylpiperazine is CC(=O)C(C)(C)F.CCCN1CCN(c2ccc(C)cc2)CC1.N#Cc1ncc(Br)c(N(NC=O)C2CCCCC2)n1.

What is the InChIKey of N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclohexylamino]formamide;3-fluoro-3-methylbutan-2-one;1-(4-methylphenyl)-4-propylpiperazine?

The InChIKey is HBNSOVHWMBFEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2.C12H14BrN5O.C5H9FO/c1-3-8-15-9-11-16(12-10-15)14-6-4-13(2)5-7-14;13-10-7-15-11(6-14)17-12(10)18(16-8-19)9-4-2-1-3-5-9;1-4(7)5(2,3)6/h4-7H,3,8-12H2,1-2H3;7-9H,1-5H2,(H,16,19);1-3H3.

What are the key properties of N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclohexylamino]formamide;3-fluoro-3-methylbutan-2-one;1-(4-methylphenyl)-4-propylpiperazine?

N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclohexylamino]formamide;3-fluoro-3-methylbutan-2-one;1-(4-methylphenyl)-4-propylpiperazine has a molecular weight of 646.65 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclohexylamino]formamide;3-fluoro-3-methylbutan-2-one;1-(4-methylphenyl)-4-propylpiperazine is sourced from PubChem (CID 143664074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).