tert-butyl 4-[2-[(1-iodophosphanylpyrazol-4-yl)amino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate

C24H26IN8O3P — CID 177005316

About tert-butyl 4-[2-[(1-iodophosphanylpyrazol-4-yl)amino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate

tert-butyl 4-[2-[(1-iodophosphanylpyrazol-4-yl)amino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 177005316) has the molecular formula C24H26IN8O3P and a molecular weight of 632.40 g/mol. Its IUPAC name is tert-butyl 4-[2-[(1-iodophosphanylpyrazol-4-yl)amino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[(1-iodophosphanylpyrazol-4-yl)amino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate
• PubChem CID: 177005316
• Molecular Formula: C24H26IN8O3P
• Molecular Weight: 632.40 g/mol
• Exact Mass: 632.09
• IUPAC Name: tert-butyl 4-[2-[(1-iodophosphanylpyrazol-4-yl)amino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate
• SMILES: Cc1cccc2c1N(C(=O)OC(C)(C)C)CCN2c1cc2cnc(Nc3cnn(PI)c3)nc2[nH]c1=O
• InChI: InChI=1S/C24H26IN8O3P/c1-14-6-5-7-17-19(14)32(23(35)36-24(2,3)4)9-8-31(17)18-10-15-11-26-22(30-20(15)29-21(18)34)28-16-12-27-33(13-16)37-25/h5-7,10-13,37H,8-9H2,1-4H3,(H2,26,28,29,30,34)
• InChIKey: GTRGAFGVMZHMHC-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 121.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.40
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(1-iodophosphanylpyrazol-4-yl)amino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[(1-iodophosphanylpyrazol-4-yl)amino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 177005316) is tert-butyl 4-[2-[(1-iodophosphanylpyrazol-4-yl)amino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[(1-iodophosphanylpyrazol-4-yl)amino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[(1-iodophosphanylpyrazol-4-yl)amino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate is Cc1cccc2c1N(C(=O)OC(C)(C)C)CCN2c1cc2cnc(Nc3cnn(PI)c3)nc2[nH]c1=O.

What is the InChIKey of tert-butyl 4-[2-[(1-iodophosphanylpyrazol-4-yl)amino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The InChIKey is GTRGAFGVMZHMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26IN8O3P/c1-14-6-5-7-17-19(14)32(23(35)36-24(2,3)4)9-8-31(17)18-10-15-11-26-22(30-20(15)29-21(18)34)28-16-12-27-33(13-16)37-25/h5-7,10-13,37H,8-9H2,1-4H3,(H2,26,28,29,30,34).

What are the key properties of tert-butyl 4-[2-[(1-iodophosphanylpyrazol-4-yl)amino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate?

tert-butyl 4-[2-[(1-iodophosphanylpyrazol-4-yl)amino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 632.40 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[(1-iodophosphanylpyrazol-4-yl)amino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 177005316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).