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

C26H29F2N11O — CID 123787701

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

4-[4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine (PubChem CID 123787701) has the molecular formula C26H29F2N11O and a molecular weight of 549.59 g/mol. Its IUPAC name is 4-[4-[5-[difluoro(phenyl)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-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine
• PubChem CID: 123787701
• Molecular Formula: C26H29F2N11O
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.25
• IUPAC Name: 4-[4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine
• SMILES: FC(F)(c1ccccc1)c1cnc(N2CCN(c3ncnc(Nc4cnn(CC5CNCCO5)c4)n3)CC2)nc1
• InChI: InChI=1S/C26H29F2N11O/c27-26(28,19-4-2-1-3-5-19)20-12-30-24(31-13-20)37-7-9-38(10-8-37)25-33-18-32-23(36-25)35-21-14-34-39(16-21)17-22-15-29-6-11-40-22/h1-5,12-14,16,18,22,29H,6-11,15,17H2,(H,32,33,35,36)
• InChIKey: MKLNNYXNNZDPKT-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[difluoro(phenyl)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-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine (CID 123787701) is 4-[4-[5-[difluoro(phenyl)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-[difluoro(phenyl)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-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine is FC(F)(c1ccccc1)c1cnc(N2CCN(c3ncnc(Nc4cnn(CC5CNCCO5)c4)n3)CC2)nc1.

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

The InChIKey is MKLNNYXNNZDPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N11O/c27-26(28,19-4-2-1-3-5-19)20-12-30-24(31-13-20)37-7-9-38(10-8-37)25-33-18-32-23(36-25)35-21-14-34-39(16-21)17-22-15-29-6-11-40-22/h1-5,12-14,16,18,22,29H,6-11,15,17H2,(H,32,33,35,36).

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

4-[4-[5-[difluoro(phenyl)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 549.59 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[difluoro(phenyl)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 123787701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).