N-[4-[5-ethyl-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C25H32N8OS — CID 134363508

About N-[4-[5-ethyl-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[5-ethyl-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 134363508) has the molecular formula C25H32N8OS and a molecular weight of 492.65 g/mol. Its IUPAC name is N-[4-[5-ethyl-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[5-ethyl-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
• PubChem CID: 134363508
• Molecular Formula: C25H32N8OS
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.24
• IUPAC Name: N-[4-[5-ethyl-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
• SMILES: CCc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)nc1N1CCN(C)CC1
• InChI: InChI=1S/C25H32N8OS/c1-4-20-22(27-21-15-16(2)30-31-21)28-25(29-23(20)33-13-11-32(3)12-14-33)35-19-9-7-18(8-10-19)26-24(34)17-5-6-17/h7-10,15,17H,4-6,11-14H2,1-3H3,(H,26,34)(H2,27,28,29,30,31)
• InChIKey: YIJXUMFQPSXSOZ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 102.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-ethyl-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[5-ethyl-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 134363508) is N-[4-[5-ethyl-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[5-ethyl-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[5-ethyl-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is CCc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)nc1N1CCN(C)CC1.

What is the InChIKey of N-[4-[5-ethyl-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

The InChIKey is YIJXUMFQPSXSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8OS/c1-4-20-22(27-21-15-16(2)30-31-21)28-25(29-23(20)33-13-11-32(3)12-14-33)35-19-9-7-18(8-10-19)26-24(34)17-5-6-17/h7-10,15,17H,4-6,11-14H2,1-3H3,(H,26,34)(H2,27,28,29,30,31).

What are the key properties of N-[4-[5-ethyl-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

N-[4-[5-ethyl-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 492.65 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-ethyl-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 134363508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).