4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide

C27H26F3N7O2 — CID 25263741

About 4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide

4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (PubChem CID 25263741) has the molecular formula C27H26F3N7O2 and a molecular weight of 537.55 g/mol. Its IUPAC name is 4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
• PubChem CID: 25263741
• Molecular Formula: C27H26F3N7O2
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.21
• IUPAC Name: 4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(C(F)(F)F)c(Nc4cc(C5CC5)[nH]n4)n3)cc2C)cc1
• InChI: InChI=1S/C27H26F3N7O2/c1-14-10-21(22(39-3)11-18(14)15-4-8-17(9-5-15)25(38)31-2)33-26-32-13-19(27(28,29)30)24(35-26)34-23-12-20(36-37-23)16-6-7-16/h4-5,8-13,16H,6-7H2,1-3H3,(H,31,38)(H3,32,33,34,35,36,37)
• InChIKey: KRNBOWJMAJYUEV-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 116.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?

The IUPAC name of 4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (CID 25263741) is 4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.

What is the SMILES notation for 4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?

The canonical SMILES for 4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(C(F)(F)F)c(Nc4cc(C5CC5)[nH]n4)n3)cc2C)cc1.

What is the InChIKey of 4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?

The InChIKey is KRNBOWJMAJYUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c1-14-10-21(22(39-3)11-18(14)15-4-8-17(9-5-15)25(38)31-2)33-26-32-13-19(27(28,29)30)24(35-26)34-23-12-20(36-37-23)16-6-7-16/h4-5,8-13,16H,6-7H2,1-3H3,(H,31,38)(H3,32,33,34,35,36,37).

What are the key properties of 4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?

4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide has a molecular weight of 537.55 g/mol, XLogP of 5.93, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 25263741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).