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

C26H36N6O2 — CID 53174467

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

3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 53174467) has the molecular formula C26H36N6O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
• PubChem CID: 53174467
• Molecular Formula: C26H36N6O2
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.29
• IUPAC Name: 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
• SMILES: COc1cccc(N2CCN(C(=O)CCC3CCCN(c4cc(NC5CC5)ncn4)C3)CC2)c1
• InChI: InChI=1S/C26H36N6O2/c1-34-23-6-2-5-22(16-23)30-12-14-31(15-13-30)26(33)10-7-20-4-3-11-32(18-20)25-17-24(27-19-28-25)29-21-8-9-21/h2,5-6,16-17,19-21H,3-4,7-15,18H2,1H3,(H,27,28,29)
• InChIKey: UGPKFGJHDASIBY-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 53174467) is 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1cccc(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-methoxyphenyl)piperazin-1-yl]propan-1-one?

The InChIKey is UGPKFGJHDASIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O2/c1-34-23-6-2-5-22(16-23)30-12-14-31(15-13-30)26(33)10-7-20-4-3-11-32(18-20)25-17-24(27-19-28-25)29-21-8-9-21/h2,5-6,16-17,19-21H,3-4,7-15,18H2,1H3,(H,27,28,29).

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

3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 464.61 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 53174467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).