4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine

C26H30FN11O — CID 123284134

About 4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine

4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine (PubChem CID 123284134) has the molecular formula C26H30FN11O and a molecular weight of 531.60 g/mol. Its IUPAC name is 4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine
• PubChem CID: 123284134
• Molecular Formula: C26H30FN11O
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.26
• IUPAC Name: 4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine
• SMILES: Fc1ccccc1Cc1cnc(N2CCN(c3ncnc(Nc4cnn(CC5CNCCO5)c4)n3)CC2)nc1
• InChI: InChI=1S/C26H30FN11O/c27-23-4-2-1-3-20(23)11-19-12-29-25(30-13-19)36-6-8-37(9-7-36)26-32-18-31-24(35-26)34-21-14-33-38(16-21)17-22-15-28-5-10-39-22/h1-4,12-14,16,18,22,28H,5-11,15,17H2,(H,31,32,34,35)
• InChIKey: MLBDRKGSXAXGDC-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine?

The IUPAC name of 4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine (CID 123284134) is 4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine is Fc1ccccc1Cc1cnc(N2CCN(c3ncnc(Nc4cnn(CC5CNCCO5)c4)n3)CC2)nc1.

What is the InChIKey of 4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine?

The InChIKey is MLBDRKGSXAXGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN11O/c27-23-4-2-1-3-20(23)11-19-12-29-25(30-13-19)36-6-8-37(9-7-36)26-32-18-31-24(35-26)34-21-14-33-38(16-21)17-22-15-28-5-10-39-22/h1-4,12-14,16,18,22,28H,5-11,15,17H2,(H,31,32,34,35).

What are the key properties of 4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine?

4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine has a molecular weight of 531.60 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 123284134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).