N-[[7-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine

C₂₆H₃₄FN₅O — CID 166871478

About N-[[7-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine

N-[[7-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine (PubChem CID 166871478) has the molecular formula C₂₆H₃₄FN₅O and a molecular weight of 451.59 g/mol. Its IUPAC name is N-[[7-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine.

Molecular Properties

• Compound Name: N-[[7-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine
• PubChem CID: 166871478
• Molecular Formula: C₂₆H₃₄FN₅O
• Molecular Weight: 451.59 g/mol
• Exact Mass: 451.27
• IUPAC Name: N-[[7-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine
• SMILES: Cc1nn2c([C@H]3CCCN(Cc4ccccc4F)C3)ccnc2c1CNCC1CCOCC1
• InChI: InChI=1S/C26H34FN5O/c1-19-23(16-28-15-20-9-13-33-14-10-20)26-29-11-8-25(32(26)30-19)22-6-4-12-31(18-22)17-21-5-2-3-7-24(21)27/h2-3,5,7-8,11,20,22,28H,4,6,9-10,12-18H2,1H3/t22-/m0/s1
• InChIKey: AEMRSUVGMQYKRU-QFIPXVFZSA-N
• XLogP: 4.07
• TPSA: 54.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.59
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[7-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine?

The IUPAC name of N-[[7-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine (CID 166871478) is N-[[7-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine.

What is the SMILES notation for N-[[7-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine?

The canonical SMILES for N-[[7-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine is Cc1nn2c([C@H]3CCCN(Cc4ccccc4F)C3)ccnc2c1CNCC1CCOCC1.

What is the InChIKey of N-[[7-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine?

The InChIKey is AEMRSUVGMQYKRU-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H34FN5O/c1-19-23(16-28-15-20-9-13-33-14-10-20)26-29-11-8-25(32(26)30-19)22-6-4-12-31(18-22)17-21-5-2-3-7-24(21)27/h2-3,5,7-8,11,20,22,28H,4,6,9-10,12-18H2,1H3/t22-/m0/s1.

What are the key properties of N-[[7-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine?

N-[[7-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine has a molecular weight of 451.59 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[7-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine is sourced from PubChem (CID 166871478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166871478 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.