2-[3-[4-[4-(1-iodophosphanylpyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide

C29H32IN6O3P — CID 138592848

About 2-[3-[4-[4-(1-iodophosphanylpyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide

2-[3-[4-[4-(1-iodophosphanylpyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide (PubChem CID 138592848) has the molecular formula C29H32IN6O3P and a molecular weight of 670.49 g/mol. Its IUPAC name is 2-[3-[4-[4-(1-iodophosphanylpyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[4-[4-(1-iodophosphanylpyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide
• PubChem CID: 138592848
• Molecular Formula: C29H32IN6O3P
• Molecular Weight: 670.49 g/mol
• Exact Mass: 670.13
• IUPAC Name: 2-[3-[4-[4-(1-iodophosphanylpyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide
• SMILES: CCC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cnn(PI)c5)cc4)n2)COCC3)c1
• InChI: InChI=1S/C29H32IN6O3P/c1-4-29(2,3)35-26(37)18-39-23-7-5-6-20(14-23)27-33-25-12-13-38-17-24(25)28(34-27)32-22-10-8-19(9-11-22)21-15-31-36(16-21)40-30/h5-11,14-16,40H,4,12-13,17-18H2,1-3H3,(H,35,37)(H,32,33,34)
• InChIKey: JRKGUJXKIBCNPV-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.49
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-[3-[4-[4-(1-iodophosphanylpyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide?

The IUPAC name of 2-[3-[4-[4-(1-iodophosphanylpyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide (CID 138592848) is 2-[3-[4-[4-(1-iodophosphanylpyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide.

What is the SMILES notation for 2-[3-[4-[4-(1-iodophosphanylpyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide?

The canonical SMILES for 2-[3-[4-[4-(1-iodophosphanylpyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cnn(PI)c5)cc4)n2)COCC3)c1.

What is the InChIKey of 2-[3-[4-[4-(1-iodophosphanylpyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide?

The InChIKey is JRKGUJXKIBCNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32IN6O3P/c1-4-29(2,3)35-26(37)18-39-23-7-5-6-20(14-23)27-33-25-12-13-38-17-24(25)28(34-27)32-22-10-8-19(9-11-22)21-15-31-36(16-21)40-30/h5-11,14-16,40H,4,12-13,17-18H2,1-3H3,(H,35,37)(H,32,33,34).

What are the key properties of 2-[3-[4-[4-(1-iodophosphanylpyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide?

2-[3-[4-[4-(1-iodophosphanylpyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 670.49 g/mol, XLogP of 6.30, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-(1-iodophosphanylpyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 138592848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).