N-[2-(aminomethyl)-5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide

C25H26N6O — CID 174658566

About N-[2-(aminomethyl)-5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide

N-[2-(aminomethyl)-5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide (PubChem CID 174658566) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[2-(aminomethyl)-5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(aminomethyl)-5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide
• PubChem CID: 174658566
• Molecular Formula: C25H26N6O
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.22
• IUPAC Name: N-[2-(aminomethyl)-5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide
• SMILES: NCc1ccc(C2CCCN(c3ncnc4[nH]ccc34)C2)cc1NC(=O)c1ccccc1
• InChI: InChI=1S/C25H26N6O/c26-14-19-9-8-18(13-22(19)30-25(32)17-5-2-1-3-6-17)20-7-4-12-31(15-20)24-21-10-11-27-23(21)28-16-29-24/h1-3,5-6,8-11,13,16,20H,4,7,12,14-15,26H2,(H,30,32)(H,27,28,29)
• InChIKey: SRAUHKFJKAXCCY-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 99.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)-5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide?

The IUPAC name of N-[2-(aminomethyl)-5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide (CID 174658566) is N-[2-(aminomethyl)-5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide.

What is the SMILES notation for N-[2-(aminomethyl)-5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide?

The canonical SMILES for N-[2-(aminomethyl)-5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide is NCc1ccc(C2CCCN(c3ncnc4[nH]ccc34)C2)cc1NC(=O)c1ccccc1.

What is the InChIKey of N-[2-(aminomethyl)-5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide?

The InChIKey is SRAUHKFJKAXCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c26-14-19-9-8-18(13-22(19)30-25(32)17-5-2-1-3-6-17)20-7-4-12-31(15-20)24-21-10-11-27-23(21)28-16-29-24/h1-3,5-6,8-11,13,16,20H,4,7,12,14-15,26H2,(H,30,32)(H,27,28,29).

What are the key properties of N-[2-(aminomethyl)-5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide?

N-[2-(aminomethyl)-5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide has a molecular weight of 426.52 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(aminomethyl)-5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide is sourced from PubChem (CID 174658566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).