1-[3-(piperidin-1-ylmethyl)anilino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one

C26H34N6O — CID 162266423

About 1-[3-(piperidin-1-ylmethyl)anilino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one

1-[3-(piperidin-1-ylmethyl)anilino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one (PubChem CID 162266423) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-[3-(piperidin-1-ylmethyl)anilino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[3-(piperidin-1-ylmethyl)anilino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
• PubChem CID: 162266423
• Molecular Formula: C26H34N6O
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.28
• IUPAC Name: 1-[3-(piperidin-1-ylmethyl)anilino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
• SMILES: O=C(CNc1cccc(CN2CCCCC2)c1)CC1CCCN(c2ncnc3[nH]ccc23)C1
• InChI: InChI=1S/C26H34N6O/c33-23(16-28-22-8-4-6-20(14-22)17-31-11-2-1-3-12-31)15-21-7-5-13-32(18-21)26-24-9-10-27-25(24)29-19-30-26/h4,6,8-10,14,19,21,28H,1-3,5,7,11-13,15-18H2,(H,27,29,30)
• InChIKey: ZZYSVDYHOHZYBX-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(piperidin-1-ylmethyl)anilino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?

The IUPAC name of 1-[3-(piperidin-1-ylmethyl)anilino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one (CID 162266423) is 1-[3-(piperidin-1-ylmethyl)anilino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one.

What is the SMILES notation for 1-[3-(piperidin-1-ylmethyl)anilino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?

The canonical SMILES for 1-[3-(piperidin-1-ylmethyl)anilino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one is O=C(CNc1cccc(CN2CCCCC2)c1)CC1CCCN(c2ncnc3[nH]ccc23)C1.

What is the InChIKey of 1-[3-(piperidin-1-ylmethyl)anilino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?

The InChIKey is ZZYSVDYHOHZYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O/c33-23(16-28-22-8-4-6-20(14-22)17-31-11-2-1-3-12-31)15-21-7-5-13-32(18-21)26-24-9-10-27-25(24)29-19-30-26/h4,6,8-10,14,19,21,28H,1-3,5,7,11-13,15-18H2,(H,27,29,30).

What are the key properties of 1-[3-(piperidin-1-ylmethyl)anilino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?

1-[3-(piperidin-1-ylmethyl)anilino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one has a molecular weight of 446.60 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(piperidin-1-ylmethyl)anilino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one is sourced from PubChem (CID 162266423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).