N-[(1-butylpiperidin-2-yl)methyl]-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine

C21H27FN6 — CID 91141234

About N-[(1-butylpiperidin-2-yl)methyl]-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine

N-[(1-butylpiperidin-2-yl)methyl]-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine (PubChem CID 91141234) has the molecular formula C21H27FN6 and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[(1-butylpiperidin-2-yl)methyl]-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(1-butylpiperidin-2-yl)methyl]-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine
• PubChem CID: 91141234
• Molecular Formula: C21H27FN6
• Molecular Weight: 382.49 g/mol
• Exact Mass: 382.23
• IUPAC Name: N-[(1-butylpiperidin-2-yl)methyl]-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine
• SMILES: CCCCN1CCCCC1CNc1nc(-c2c[nH]c3ncccc23)ncc1F
• InChI: InChI=1S/C21H27FN6/c1-2-3-10-28-11-5-4-7-15(28)12-24-21-18(22)14-26-20(27-21)17-13-25-19-16(17)8-6-9-23-19/h6,8-9,13-15H,2-5,7,10-12H2,1H3,(H,23,25)(H,24,26,27)
• InChIKey: TVRNYGUSSUSZLJ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 69.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.49
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1-butylpiperidin-2-yl)methyl]-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine?

The IUPAC name of N-[(1-butylpiperidin-2-yl)methyl]-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine (CID 91141234) is N-[(1-butylpiperidin-2-yl)methyl]-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine.

What is the SMILES notation for N-[(1-butylpiperidin-2-yl)methyl]-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine?

The canonical SMILES for N-[(1-butylpiperidin-2-yl)methyl]-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine is CCCCN1CCCCC1CNc1nc(-c2c[nH]c3ncccc23)ncc1F.

What is the InChIKey of N-[(1-butylpiperidin-2-yl)methyl]-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine?

The InChIKey is TVRNYGUSSUSZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6/c1-2-3-10-28-11-5-4-7-15(28)12-24-21-18(22)14-26-20(27-21)17-13-25-19-16(17)8-6-9-23-19/h6,8-9,13-15H,2-5,7,10-12H2,1H3,(H,23,25)(H,24,26,27).

What are the key properties of N-[(1-butylpiperidin-2-yl)methyl]-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine?

N-[(1-butylpiperidin-2-yl)methyl]-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine has a molecular weight of 382.49 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-butylpiperidin-2-yl)methyl]-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 91141234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).