2-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetic acid

C24H28N8O3S — CID 42640796

About 2-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetic acid

2-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetic acid (PubChem CID 42640796) has the molecular formula C24H28N8O3S and a molecular weight of 508.61 g/mol. Its IUPAC name is 2-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetic acid
• PubChem CID: 42640796
• Molecular Formula: C24H28N8O3S
• Molecular Weight: 508.61 g/mol
• Exact Mass: 508.20
• IUPAC Name: 2-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetic acid
• SMILES: Cc1cc(Nc2cc(N3CCN(CC(=O)O)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
• InChI: InChI=1S/C24H28N8O3S/c1-15-12-20(30-29-15)26-19-13-21(32-10-8-31(9-11-32)14-22(33)34)28-24(27-19)36-18-6-4-17(5-7-18)25-23(35)16-2-3-16/h4-7,12-13,16H,2-3,8-11,14H2,1H3,(H,25,35)(H,33,34)(H2,26,27,28,29,30)
• InChIKey: ZUUBTSMKRJJHNT-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 139.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.61
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetic acid (CID 42640796) is 2-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetic acid is Cc1cc(Nc2cc(N3CCN(CC(=O)O)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.

What is the InChIKey of 2-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetic acid?

The InChIKey is ZUUBTSMKRJJHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O3S/c1-15-12-20(30-29-15)26-19-13-21(32-10-8-31(9-11-32)14-22(33)34)28-24(27-19)36-18-6-4-17(5-7-18)25-23(35)16-2-3-16/h4-7,12-13,16H,2-3,8-11,14H2,1H3,(H,25,35)(H,33,34)(H2,26,27,28,29,30).

What are the key properties of 2-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetic acid?

2-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetic acid has a molecular weight of 508.61 g/mol, XLogP of 2.96, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 42640796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).