ethyl 5-[2-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2,2,4,4-tetramethylpentanoate

C31H44N8O3S — CID 143830583

About ethyl 5-[2-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2,2,4,4-tetramethylpentanoate

ethyl 5-[2-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2,2,4,4-tetramethylpentanoate (PubChem CID 143830583) has the molecular formula C31H44N8O3S and a molecular weight of 608.81 g/mol. Its IUPAC name is ethyl 5-[2-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2,2,4,4-tetramethylpentanoate.

Molecular Properties

• Compound Name: ethyl 5-[2-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2,2,4,4-tetramethylpentanoate
• PubChem CID: 143830583
• Molecular Formula: C31H44N8O3S
• Molecular Weight: 608.81 g/mol
• Exact Mass: 608.33
• IUPAC Name: ethyl 5-[2-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2,2,4,4-tetramethylpentanoate
• SMILES: CCOC(=O)C(C)(C)CC(C)(C)CNCCNc1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
• InChI: InChI=1S/C31H44N8O3S/c1-7-42-28(41)31(5,6)18-30(3,4)19-32-14-15-33-24-17-25(35-26-16-20(2)38-39-26)37-29(36-24)43-23-12-10-22(11-13-23)34-27(40)21-8-9-21/h10-13,16-17,21,32H,7-9,14-15,18-19H2,1-6H3,(H,34,40)(H3,33,35,36,37,38,39)
• InChIKey: LZJRLKFFHACRRT-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 145.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.81
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2,2,4,4-tetramethylpentanoate?

The IUPAC name of ethyl 5-[2-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2,2,4,4-tetramethylpentanoate (CID 143830583) is ethyl 5-[2-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2,2,4,4-tetramethylpentanoate.

What is the SMILES notation for ethyl 5-[2-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2,2,4,4-tetramethylpentanoate?

The canonical SMILES for ethyl 5-[2-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2,2,4,4-tetramethylpentanoate is CCOC(=O)C(C)(C)CC(C)(C)CNCCNc1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1.

What is the InChIKey of ethyl 5-[2-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2,2,4,4-tetramethylpentanoate?

The InChIKey is LZJRLKFFHACRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N8O3S/c1-7-42-28(41)31(5,6)18-30(3,4)19-32-14-15-33-24-17-25(35-26-16-20(2)38-39-26)37-29(36-24)43-23-12-10-22(11-13-23)34-27(40)21-8-9-21/h10-13,16-17,21,32H,7-9,14-15,18-19H2,1-6H3,(H,34,40)(H3,33,35,36,37,38,39).

What are the key properties of ethyl 5-[2-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2,2,4,4-tetramethylpentanoate?

ethyl 5-[2-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2,2,4,4-tetramethylpentanoate has a molecular weight of 608.81 g/mol, XLogP of 5.76, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2,2,4,4-tetramethylpentanoate is sourced from PubChem (CID 143830583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).