N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]-2-[3-(trifluoromethyl)phenyl]acetamide

C26H30F3N7O — CID 169002608

About N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 169002608) has the molecular formula C26H30F3N7O and a molecular weight of 513.57 g/mol. Its IUPAC name is N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]-2-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 169002608
• Molecular Formula: C26H30F3N7O
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.25
• IUPAC Name: N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]-2-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(Cc1cccc(C(F)(F)F)c1)NC1CCC(NCc2nccc(Nc3cc(C4CC4)[nH]n3)n2)CC1
• InChI: InChI=1S/C26H30F3N7O/c27-26(28,29)18-3-1-2-16(12-18)13-25(37)32-20-8-6-19(7-9-20)31-15-24-30-11-10-22(34-24)33-23-14-21(35-36-23)17-4-5-17/h1-3,10-12,14,17,19-20,31H,4-9,13,15H2,(H,32,37)(H2,30,33,34,35,36)
• InChIKey: MBINZCOTABAPLU-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 107.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]-2-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 169002608) is N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]-2-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]-2-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]-2-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cc1cccc(C(F)(F)F)c1)NC1CCC(NCc2nccc(Nc3cc(C4CC4)[nH]n3)n2)CC1.

What is the InChIKey of N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]-2-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is MBINZCOTABAPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O/c27-26(28,29)18-3-1-2-16(12-18)13-25(37)32-20-8-6-19(7-9-20)31-15-24-30-11-10-22(34-24)33-23-14-21(35-36-23)17-4-5-17/h1-3,10-12,14,17,19-20,31H,4-9,13,15H2,(H,32,37)(H2,30,33,34,35,36).

What are the key properties of N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]-2-[3-(trifluoromethyl)phenyl]acetamide?

N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 513.57 g/mol, XLogP of 4.60, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 169002608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).