1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-methyl-5-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]-3-pyridinyl]urea

C23H21ClF3N9O — CID 59173384

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-methyl-5-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]-3-pyridinyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-methyl-5-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]-3-pyridinyl]urea (PubChem CID 59173384) has the molecular formula C23H21ClF3N9O and a molecular weight of 531.93 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-methyl-5-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-methyl-5-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]-3-pyridinyl]urea
• PubChem CID: 59173384
• Molecular Formula: C23H21ClF3N9O
• Molecular Weight: 531.93 g/mol
• Exact Mass: 531.15
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-methyl-5-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]-3-pyridinyl]urea
• SMILES: CNc1cc(-n2nc(C)cc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cnc2C)ncn1
• InChI: InChI=1S/C23H21ClF3N9O/c1-12-6-21(36(35-12)20-9-19(28-3)30-11-31-20)34-18-8-15(10-29-13(18)2)33-22(37)32-14-4-5-17(24)16(7-14)23(25,26)27/h4-11,34H,1-3H3,(H,28,30,31)(H2,32,33,37)
• InChIKey: LFCJZEWJEINORB-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 121.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.93
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-methyl-5-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]-3-pyridinyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-methyl-5-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]-3-pyridinyl]urea (CID 59173384) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-methyl-5-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]-3-pyridinyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-methyl-5-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]-3-pyridinyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-methyl-5-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]-3-pyridinyl]urea is CNc1cc(-n2nc(C)cc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cnc2C)ncn1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-methyl-5-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]-3-pyridinyl]urea?

The InChIKey is LFCJZEWJEINORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N9O/c1-12-6-21(36(35-12)20-9-19(28-3)30-11-31-20)34-18-8-15(10-29-13(18)2)33-22(37)32-14-4-5-17(24)16(7-14)23(25,26)27/h4-11,34H,1-3H3,(H,28,30,31)(H2,32,33,37).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-methyl-5-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]-3-pyridinyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-methyl-5-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]-3-pyridinyl]urea has a molecular weight of 531.93 g/mol, XLogP of 5.78, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-methyl-5-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]-3-pyridinyl]urea is sourced from PubChem (CID 59173384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).