N-[(5-chloro-2-cyanopyrimidin-4-yl)-heptan-4-ylamino]formamide;3,3-difluorobutan-2-one;1-methyl-4-[(4-methylphenyl)methyl]piperazine

C30H44ClF2N7O2 — CID 143664035

About N-[(5-chloro-2-cyanopyrimidin-4-yl)-heptan-4-ylamino]formamide;3,3-difluorobutan-2-one;1-methyl-4-[(4-methylphenyl)methyl]piperazine

N-[(5-chloro-2-cyanopyrimidin-4-yl)-heptan-4-ylamino]formamide;3,3-difluorobutan-2-one;1-methyl-4-[(4-methylphenyl)methyl]piperazine (PubChem CID 143664035) has the molecular formula C30H44ClF2N7O2 and a molecular weight of 608.18 g/mol. Its IUPAC name is N-[(5-chloro-2-cyanopyrimidin-4-yl)-heptan-4-ylamino]formamide;3,3-difluorobutan-2-one;1-methyl-4-[(4-methylphenyl)methyl]piperazine.

Molecular Properties

• Compound Name: N-[(5-chloro-2-cyanopyrimidin-4-yl)-heptan-4-ylamino]formamide;3,3-difluorobutan-2-one;1-methyl-4-[(4-methylphenyl)methyl]piperazine
• PubChem CID: 143664035
• Molecular Formula: C30H44ClF2N7O2
• Molecular Weight: 608.18 g/mol
• Exact Mass: 607.32
• IUPAC Name: N-[(5-chloro-2-cyanopyrimidin-4-yl)-heptan-4-ylamino]formamide;3,3-difluorobutan-2-one;1-methyl-4-[(4-methylphenyl)methyl]piperazine
• SMILES: CC(=O)C(C)(F)F.CCCC(CCC)N(NC=O)c1nc(C#N)ncc1Cl.Cc1ccc(CN2CCN(C)CC2)cc1
• InChI: InChI=1S/C13H18ClN5O.C13H20N2.C4H6F2O/c1-3-5-10(6-4-2)19(17-9-20)13-11(14)8-16-12(7-15)18-13;1-12-3-5-13(6-4-12)11-15-9-7-14(2)8-10-15;1-3(7)4(2,5)6/h8-10H,3-6H2,1-2H3,(H,17,20);3-6H,7-11H2,1-2H3;1-2H3
• InChIKey: WBTTZVSRZDVKKL-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 105.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.18
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-chloro-2-cyanopyrimidin-4-yl)-heptan-4-ylamino]formamide;3,3-difluorobutan-2-one;1-methyl-4-[(4-methylphenyl)methyl]piperazine?

The IUPAC name of N-[(5-chloro-2-cyanopyrimidin-4-yl)-heptan-4-ylamino]formamide;3,3-difluorobutan-2-one;1-methyl-4-[(4-methylphenyl)methyl]piperazine (CID 143664035) is N-[(5-chloro-2-cyanopyrimidin-4-yl)-heptan-4-ylamino]formamide;3,3-difluorobutan-2-one;1-methyl-4-[(4-methylphenyl)methyl]piperazine.

What is the SMILES notation for N-[(5-chloro-2-cyanopyrimidin-4-yl)-heptan-4-ylamino]formamide;3,3-difluorobutan-2-one;1-methyl-4-[(4-methylphenyl)methyl]piperazine?

The canonical SMILES for N-[(5-chloro-2-cyanopyrimidin-4-yl)-heptan-4-ylamino]formamide;3,3-difluorobutan-2-one;1-methyl-4-[(4-methylphenyl)methyl]piperazine is CC(=O)C(C)(F)F.CCCC(CCC)N(NC=O)c1nc(C#N)ncc1Cl.Cc1ccc(CN2CCN(C)CC2)cc1.

What is the InChIKey of N-[(5-chloro-2-cyanopyrimidin-4-yl)-heptan-4-ylamino]formamide;3,3-difluorobutan-2-one;1-methyl-4-[(4-methylphenyl)methyl]piperazine?

The InChIKey is WBTTZVSRZDVKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O.C13H20N2.C4H6F2O/c1-3-5-10(6-4-2)19(17-9-20)13-11(14)8-16-12(7-15)18-13;1-12-3-5-13(6-4-12)11-15-9-7-14(2)8-10-15;1-3(7)4(2,5)6/h8-10H,3-6H2,1-2H3,(H,17,20);3-6H,7-11H2,1-2H3;1-2H3.

What are the key properties of N-[(5-chloro-2-cyanopyrimidin-4-yl)-heptan-4-ylamino]formamide;3,3-difluorobutan-2-one;1-methyl-4-[(4-methylphenyl)methyl]piperazine?

N-[(5-chloro-2-cyanopyrimidin-4-yl)-heptan-4-ylamino]formamide;3,3-difluorobutan-2-one;1-methyl-4-[(4-methylphenyl)methyl]piperazine has a molecular weight of 608.18 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chloro-2-cyanopyrimidin-4-yl)-heptan-4-ylamino]formamide;3,3-difluorobutan-2-one;1-methyl-4-[(4-methylphenyl)methyl]piperazine is sourced from PubChem (CID 143664035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).