N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-N-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]methanamine

C22H29N5O — CID 42515245

About N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-N-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]methanamine

N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-N-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]methanamine (PubChem CID 42515245) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-N-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]methanamine.

Molecular Properties

• Compound Name: N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-N-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]methanamine
• PubChem CID: 42515245
• Molecular Formula: C22H29N5O
• Molecular Weight: 379.51 g/mol
• Exact Mass: 379.24
• IUPAC Name: N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-N-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]methanamine
• SMILES: Cc1ccc(CN2CCC(CN(C)Cc3cccn3-c3ncccn3)CC2)o1
• InChI: InChI=1S/C22H29N5O/c1-18-6-7-21(28-18)17-26-13-8-19(9-14-26)15-25(2)16-20-5-3-12-27(20)22-23-10-4-11-24-22/h3-7,10-12,19H,8-9,13-17H2,1-2H3
• InChIKey: XBTPOGFEZRQEAQ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 50.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.51
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-N-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]methanamine?

The IUPAC name of N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-N-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]methanamine (CID 42515245) is N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-N-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]methanamine.

What is the SMILES notation for N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-N-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]methanamine?

The canonical SMILES for N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-N-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]methanamine is Cc1ccc(CN2CCC(CN(C)Cc3cccn3-c3ncccn3)CC2)o1.

What is the InChIKey of N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-N-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]methanamine?

The InChIKey is XBTPOGFEZRQEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-18-6-7-21(28-18)17-26-13-8-19(9-14-26)15-25(2)16-20-5-3-12-27(20)22-23-10-4-11-24-22/h3-7,10-12,19H,8-9,13-17H2,1-2H3.

What are the key properties of N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-N-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]methanamine?

N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-N-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]methanamine has a molecular weight of 379.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-N-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]methanamine is sourced from PubChem (CID 42515245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).