(2S)-2-amino-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide

C25H26N6O — CID 51000857

About (2S)-2-amino-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide

(2S)-2-amino-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide (PubChem CID 51000857) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is (2S)-2-amino-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-amino-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide
• PubChem CID: 51000857
• Molecular Formula: C25H26N6O
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.22
• IUPAC Name: (2S)-2-amino-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide
• SMILES: N[C@H](C(=O)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)c1ccccc1
• InChI: InChI=1S/C25H26N6O/c26-22(17-6-2-1-3-7-17)25(32)30-20-10-4-8-18(14-20)19-9-5-13-31(15-19)24-21-11-12-27-23(21)28-16-29-24/h1-4,6-8,10-12,14,16,19,22H,5,9,13,15,26H2,(H,30,32)(H,27,28,29)/t19?,22-/m0/s1
• InChIKey: VUVMYOJBAQMART-BPARTEKVSA-N
• XLogP: 3.98
• 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	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide (CID 51000857) is (2S)-2-amino-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide.

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

The canonical SMILES for (2S)-2-amino-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide is N[C@H](C(=O)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)c1ccccc1.

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

The InChIKey is VUVMYOJBAQMART-BPARTEKVSA-N. The full InChI is InChI=1S/C25H26N6O/c26-22(17-6-2-1-3-7-17)25(32)30-20-10-4-8-18(14-20)19-9-5-13-31(15-19)24-21-11-12-27-23(21)28-16-29-24/h1-4,6-8,10-12,14,16,19,22H,5,9,13,15,26H2,(H,30,32)(H,27,28,29)/t19?,22-/m0/s1.

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

(2S)-2-amino-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide has a molecular weight of 426.52 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide is sourced from PubChem (CID 51000857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).