5-[2-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine

C21H28N8 — CID 155254037

About 5-[2-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine

5-[2-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 155254037) has the molecular formula C21H28N8 and a molecular weight of 392.51 g/mol. Its IUPAC name is 5-[2-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: 5-[2-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine
• PubChem CID: 155254037
• Molecular Formula: C21H28N8
• Molecular Weight: 392.51 g/mol
• Exact Mass: 392.24
• IUPAC Name: 5-[2-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine
• SMILES: CNC1CCN(c2nccc(-c3cnc4[nH]ccc4c3N[C@@H]3CCCNC3)n2)C1
• InChI: InChI=1S/C21H28N8/c1-22-15-6-10-29(13-15)21-25-9-5-18(28-21)17-12-26-20-16(4-8-24-20)19(17)27-14-3-2-7-23-11-14/h4-5,8-9,12,14-15,22-23H,2-3,6-7,10-11,13H2,1H3,(H2,24,26,27)/t14-,15?/m1/s1
• InChIKey: PLSZTYIWUMQSHW-GICMACPYSA-N
• XLogP: 1.98
• TPSA: 93.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.51
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine?

The IUPAC name of 5-[2-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 155254037) is 5-[2-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine.

What is the SMILES notation for 5-[2-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine?

The canonical SMILES for 5-[2-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine is CNC1CCN(c2nccc(-c3cnc4[nH]ccc4c3N[C@@H]3CCCNC3)n2)C1.

What is the InChIKey of 5-[2-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine?

The InChIKey is PLSZTYIWUMQSHW-GICMACPYSA-N. The full InChI is InChI=1S/C21H28N8/c1-22-15-6-10-29(13-15)21-25-9-5-18(28-21)17-12-26-20-16(4-8-24-20)19(17)27-14-3-2-7-23-11-14/h4-5,8-9,12,14-15,22-23H,2-3,6-7,10-11,13H2,1H3,(H2,24,26,27)/t14-,15?/m1/s1.

What are the key properties of 5-[2-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine?

5-[2-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 392.51 g/mol, XLogP of 1.98, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 155254037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).