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

C24H32N8OS — CID 134363610

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

N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 134363610) has the molecular formula C24H32N8OS and a molecular weight of 480.64 g/mol. Its IUPAC name is N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
• PubChem CID: 134363610
• Molecular Formula: C24H32N8OS
• Molecular Weight: 480.64 g/mol
• Exact Mass: 480.24
• IUPAC Name: N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
• SMILES: Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(N(C)CCN(C)C)c2C)n[nH]1
• InChI: InChI=1S/C24H32N8OS/c1-15-14-20(30-29-15)26-21-16(2)22(32(5)13-12-31(3)4)28-24(27-21)34-19-10-8-18(9-11-19)25-23(33)17-6-7-17/h8-11,14,17H,6-7,12-13H2,1-5H3,(H,25,33)(H2,26,27,28,29,30)
• InChIKey: AEGVDXJIZHPRLC-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 102.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.64
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 134363610) is N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(N(C)CCN(C)C)c2C)n[nH]1.

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

The InChIKey is AEGVDXJIZHPRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8OS/c1-15-14-20(30-29-15)26-21-16(2)22(32(5)13-12-31(3)4)28-24(27-21)34-19-10-8-18(9-11-19)25-23(33)17-6-7-17/h8-11,14,17H,6-7,12-13H2,1-5H3,(H,25,33)(H2,26,27,28,29,30).

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

N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 480.64 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 134363610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).