N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine

C29H32F3N9O — CID 25221808

About N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine

N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 25221808) has the molecular formula C29H32F3N9O and a molecular weight of 579.63 g/mol. Its IUPAC name is N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
• PubChem CID: 25221808
• Molecular Formula: C29H32F3N9O
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.27
• IUPAC Name: N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
• SMILES: CCN1CCN(c2ncn(-c3ccc(Nc4nccc(-c5cc(N6CCOCC6)cc(C(F)(F)F)c5)n4)cc3)n2)CC1
• InChI: InChI=1S/C29H32F3N9O/c1-2-38-9-11-40(12-10-38)28-34-20-41(37-28)24-5-3-23(4-6-24)35-27-33-8-7-26(36-27)21-17-22(29(30,31)32)19-25(18-21)39-13-15-42-16-14-39/h3-8,17-20H,2,9-16H2,1H3,(H,33,35,36)
• InChIKey: ZWPKYQSJJVADED-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 87.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine?

The IUPAC name of N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 25221808) is N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine.

What is the SMILES notation for N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine?

The canonical SMILES for N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine is CCN1CCN(c2ncn(-c3ccc(Nc4nccc(-c5cc(N6CCOCC6)cc(C(F)(F)F)c5)n4)cc3)n2)CC1.

What is the InChIKey of N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine?

The InChIKey is ZWPKYQSJJVADED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N9O/c1-2-38-9-11-40(12-10-38)28-34-20-41(37-28)24-5-3-23(4-6-24)35-27-33-8-7-26(36-27)21-17-22(29(30,31)32)19-25(18-21)39-13-15-42-16-14-39/h3-8,17-20H,2,9-16H2,1H3,(H,33,35,36).

What are the key properties of N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine?

N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 579.63 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 25221808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).