3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one

C25H42N6O — CID 95102936

About 3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one

3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 95102936) has the molecular formula C25H42N6O and a molecular weight of 442.65 g/mol. Its IUPAC name is 3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• PubChem CID: 95102936
• Molecular Formula: C25H42N6O
• Molecular Weight: 442.65 g/mol
• Exact Mass: 442.34
• IUPAC Name: 3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• SMILES: CCCNc1cc(N2CCC[C@H](CCC(=O)N3CCC[C@H](CN4CCCC4)C3)C2)ncn1
• InChI: InChI=1S/C25H42N6O/c1-2-11-26-23-16-24(28-20-27-23)30-14-5-7-21(18-30)9-10-25(32)31-15-6-8-22(19-31)17-29-12-3-4-13-29/h16,20-22H,2-15,17-19H2,1H3,(H,26,27,28)/t21-,22-/m1/s1
• InChIKey: SPEMXOVPDVJQFC-FGZHOGPDSA-N
• XLogP: 3.63
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.65
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one?

The IUPAC name of 3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one (CID 95102936) is 3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one is CCCNc1cc(N2CCC[C@H](CCC(=O)N3CCC[C@H](CN4CCCC4)C3)C2)ncn1.

What is the InChIKey of 3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one?

The InChIKey is SPEMXOVPDVJQFC-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H42N6O/c1-2-11-26-23-16-24(28-20-27-23)30-14-5-7-21(18-30)9-10-25(32)31-15-6-8-22(19-31)17-29-12-3-4-13-29/h16,20-22H,2-15,17-19H2,1H3,(H,26,27,28)/t21-,22-/m1/s1.

What are the key properties of 3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one?

3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 442.65 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95102936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).