N-[4-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide

C27H28FN9OS — CID 70820827

About N-[4-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide

N-[4-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide (PubChem CID 70820827) has the molecular formula C27H28FN9OS and a molecular weight of 545.65 g/mol. Its IUPAC name is N-[4-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide
• PubChem CID: 70820827
• Molecular Formula: C27H28FN9OS
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.21
• IUPAC Name: N-[4-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide
• SMILES: Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(N3CCN(c4ccc(F)cc4)CC3)n2)n[nH]1
• InChI: InChI=1S/C27H28FN9OS/c1-17-16-23(35-34-17)30-25-31-26(37-14-12-36(13-15-37)21-8-4-19(28)5-9-21)33-27(32-25)39-22-10-6-20(7-11-22)29-24(38)18-2-3-18/h4-11,16,18H,2-3,12-15H2,1H3,(H,29,38)(H2,30,31,32,33,34,35)
• InChIKey: QTLCFPJWRJWLFQ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 114.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide (CID 70820827) is N-[4-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(N3CCN(c4ccc(F)cc4)CC3)n2)n[nH]1.

What is the InChIKey of N-[4-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide?

The InChIKey is QTLCFPJWRJWLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN9OS/c1-17-16-23(35-34-17)30-25-31-26(37-14-12-36(13-15-37)21-8-4-19(28)5-9-21)33-27(32-25)39-22-10-6-20(7-11-22)29-24(38)18-2-3-18/h4-11,16,18H,2-3,12-15H2,1H3,(H,29,38)(H2,30,31,32,33,34,35).

What are the key properties of N-[4-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide?

N-[4-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide has a molecular weight of 545.65 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 70820827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).