2-[[5-chloro-2-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid)

C30H24ClF6N9O5 — CID 117078866

About 2-[[5-chloro-2-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid)

2-[[5-chloro-2-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117078866) has the molecular formula C30H24ClF6N9O5 and a molecular weight of 740.02 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117078866
• Molecular Formula: C30H24ClF6N9O5
• Molecular Weight: 740.02 g/mol
• Exact Mass: 739.15
• IUPAC Name: 2-[[5-chloro-2-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(-n3cnc(-c4ccc(C)nc4)n3)cc2)ncc1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H22ClN9O.2C2HF3O2/c1-16-7-8-17(13-29-16)23-31-15-36(35-23)19-11-9-18(10-12-19)32-26-30-14-21(27)24(34-26)33-22-6-4-3-5-20(22)25(37)28-2;2*3-2(4,5)1(6)7/h3-15H,1-2H3,(H,28,37)(H2,30,32,33,34);2*(H,6,7)
• InChIKey: XEERLDJDNKQNJM-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 197.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.02
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[5-chloro-2-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid) (CID 117078866) is 2-[[5-chloro-2-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[5-chloro-2-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[5-chloro-2-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(-n3cnc(-c4ccc(C)nc4)n3)cc2)ncc1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[5-chloro-2-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XEERLDJDNKQNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN9O.2C2HF3O2/c1-16-7-8-17(13-29-16)23-31-15-36(35-23)19-11-9-18(10-12-19)32-26-30-14-21(27)24(34-26)33-22-6-4-3-5-20(22)25(37)28-2;2*3-2(4,5)1(6)7/h3-15H,1-2H3,(H,28,37)(H2,30,32,33,34);2*(H,6,7).

What are the key properties of 2-[[5-chloro-2-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid)?

2-[[5-chloro-2-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 740.02 g/mol, XLogP of 6.19, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117078866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).