3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

C26H36N6O — CID 53174516

About 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 53174516) has the molecular formula C26H36N6O and a molecular weight of 448.62 g/mol. Its IUPAC name is 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• PubChem CID: 53174516
• Molecular Formula: C26H36N6O
• Molecular Weight: 448.62 g/mol
• Exact Mass: 448.30
• IUPAC Name: 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• SMILES: Cc1cccc(N2CCN(C(=O)CCC3CCCN(c4cc(NC5CC5)ncn4)C3)CC2)c1
• InChI: InChI=1S/C26H36N6O/c1-20-4-2-6-23(16-20)30-12-14-31(15-13-30)26(33)10-7-21-5-3-11-32(18-21)25-17-24(27-19-28-25)29-22-8-9-22/h2,4,6,16-17,19,21-22H,3,5,7-15,18H2,1H3,(H,27,28,29)
• InChIKey: PFCBZBKCYGBMBE-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.62
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one?

The IUPAC name of 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one (CID 53174516) is 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one is Cc1cccc(N2CCN(C(=O)CCC3CCCN(c4cc(NC5CC5)ncn4)C3)CC2)c1.

What is the InChIKey of 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one?

The InChIKey is PFCBZBKCYGBMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O/c1-20-4-2-6-23(16-20)30-12-14-31(15-13-30)26(33)10-7-21-5-3-11-32(18-21)25-17-24(27-19-28-25)29-22-8-9-22/h2,4,6,16-17,19,21-22H,3,5,7-15,18H2,1H3,(H,27,28,29).

What are the key properties of 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one?

3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 448.62 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 53174516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).