2-methylpropyl N-[[4-[[dibenzofuran-4-yl(pyrazolo[1,5-c]pyrimidin-7-yl)amino]-phenylcarbamoyl]phenyl]methyl]-N-[2-(oxan-2-yloxy)ethyl]carbamate

C44H44N6O6 — CID 90947188

About 2-methylpropyl N-[[4-[[dibenzofuran-4-yl(pyrazolo[1,5-c]pyrimidin-7-yl)amino]-phenylcarbamoyl]phenyl]methyl]-N-[2-(oxan-2-yloxy)ethyl]carbamate

2-methylpropyl N-[[4-[[dibenzofuran-4-yl(pyrazolo[1,5-c]pyrimidin-7-yl)amino]-phenylcarbamoyl]phenyl]methyl]-N-[2-(oxan-2-yloxy)ethyl]carbamate (PubChem CID 90947188) has the molecular formula C44H44N6O6 and a molecular weight of 752.87 g/mol. Its IUPAC name is 2-methylpropyl N-[[4-[[dibenzofuran-4-yl(pyrazolo[1,5-c]pyrimidin-7-yl)amino]-phenylcarbamoyl]phenyl]methyl]-N-[2-(oxan-2-yloxy)ethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[[4-[[dibenzofuran-4-yl(pyrazolo[1,5-c]pyrimidin-7-yl)amino]-phenylcarbamoyl]phenyl]methyl]-N-[2-(oxan-2-yloxy)ethyl]carbamate
• PubChem CID: 90947188
• Molecular Formula: C44H44N6O6
• Molecular Weight: 752.87 g/mol
• Exact Mass: 752.33
• IUPAC Name: 2-methylpropyl N-[[4-[[dibenzofuran-4-yl(pyrazolo[1,5-c]pyrimidin-7-yl)amino]-phenylcarbamoyl]phenyl]methyl]-N-[2-(oxan-2-yloxy)ethyl]carbamate
• SMILES: CC(C)COC(=O)N(CCOC1CCCCO1)Cc1ccc(C(=O)N(c2ccccc2)N(c2cccc3c2oc2ccccc23)c2nccc3ccnn23)cc1
• InChI: InChI=1S/C44H44N6O6/c1-31(2)30-55-44(52)47(26-28-54-40-17-8-9-27-53-40)29-32-18-20-33(21-19-32)42(51)49(35-11-4-3-5-12-35)50(43-45-24-22-34-23-25-46-48(34)43)38-15-10-14-37-36-13-6-7-16-39(36)56-41(37)38/h3-7,10-16,18-25,31,40H,8-9,17,26-30H2,1-2H3
• InChIKey: BJYAMQUEUGWDKJ-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 114.88 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.87
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[[4-[[dibenzofuran-4-yl(pyrazolo[1,5-c]pyrimidin-7-yl)amino]-phenylcarbamoyl]phenyl]methyl]-N-[2-(oxan-2-yloxy)ethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[[4-[[dibenzofuran-4-yl(pyrazolo[1,5-c]pyrimidin-7-yl)amino]-phenylcarbamoyl]phenyl]methyl]-N-[2-(oxan-2-yloxy)ethyl]carbamate (CID 90947188) is 2-methylpropyl N-[[4-[[dibenzofuran-4-yl(pyrazolo[1,5-c]pyrimidin-7-yl)amino]-phenylcarbamoyl]phenyl]methyl]-N-[2-(oxan-2-yloxy)ethyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[[4-[[dibenzofuran-4-yl(pyrazolo[1,5-c]pyrimidin-7-yl)amino]-phenylcarbamoyl]phenyl]methyl]-N-[2-(oxan-2-yloxy)ethyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[[4-[[dibenzofuran-4-yl(pyrazolo[1,5-c]pyrimidin-7-yl)amino]-phenylcarbamoyl]phenyl]methyl]-N-[2-(oxan-2-yloxy)ethyl]carbamate is CC(C)COC(=O)N(CCOC1CCCCO1)Cc1ccc(C(=O)N(c2ccccc2)N(c2cccc3c2oc2ccccc23)c2nccc3ccnn23)cc1.

What is the InChIKey of 2-methylpropyl N-[[4-[[dibenzofuran-4-yl(pyrazolo[1,5-c]pyrimidin-7-yl)amino]-phenylcarbamoyl]phenyl]methyl]-N-[2-(oxan-2-yloxy)ethyl]carbamate?

The InChIKey is BJYAMQUEUGWDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N6O6/c1-31(2)30-55-44(52)47(26-28-54-40-17-8-9-27-53-40)29-32-18-20-33(21-19-32)42(51)49(35-11-4-3-5-12-35)50(43-45-24-22-34-23-25-46-48(34)43)38-15-10-14-37-36-13-6-7-16-39(36)56-41(37)38/h3-7,10-16,18-25,31,40H,8-9,17,26-30H2,1-2H3.

What are the key properties of 2-methylpropyl N-[[4-[[dibenzofuran-4-yl(pyrazolo[1,5-c]pyrimidin-7-yl)amino]-phenylcarbamoyl]phenyl]methyl]-N-[2-(oxan-2-yloxy)ethyl]carbamate?

2-methylpropyl N-[[4-[[dibenzofuran-4-yl(pyrazolo[1,5-c]pyrimidin-7-yl)amino]-phenylcarbamoyl]phenyl]methyl]-N-[2-(oxan-2-yloxy)ethyl]carbamate has a molecular weight of 752.87 g/mol, XLogP of 9.17, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[[4-[[dibenzofuran-4-yl(pyrazolo[1,5-c]pyrimidin-7-yl)amino]-phenylcarbamoyl]phenyl]methyl]-N-[2-(oxan-2-yloxy)ethyl]carbamate is sourced from PubChem (CID 90947188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).