5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

C32H42BrN6O5P — CID 155431146

About 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 155431146) has the molecular formula C32H42BrN6O5P and a molecular weight of 701.60 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 155431146
• Molecular Formula: C32H42BrN6O5P
• Molecular Weight: 701.60 g/mol
• Exact Mass: 700.21
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCCOCC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3c(c2P(C)(C)=O)OCCO3)n1
• InChI: InChI=1S/C32H42BrN6O5P/c1-21-18-25(28(41-2)19-26(21)39-11-8-22(9-12-39)38-10-5-14-42-15-13-38)36-32-34-20-23(33)31(37-32)35-24-6-7-27-29(44-17-16-43-27)30(24)45(3,4)40/h6-7,18-20,22H,5,8-17H2,1-4H3,(H2,34,35,36,37)
• InChIKey: DCQNXQAVZPFPPE-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 110.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.60
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 155431146) is 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCCOCC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3c(c2P(C)(C)=O)OCCO3)n1.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The InChIKey is DCQNXQAVZPFPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42BrN6O5P/c1-21-18-25(28(41-2)19-26(21)39-11-8-22(9-12-39)38-10-5-14-42-15-13-38)36-32-34-20-23(33)31(37-32)35-24-6-7-27-29(44-17-16-43-27)30(24)45(3,4)40/h6-7,18-20,22H,5,8-17H2,1-4H3,(H2,34,35,36,37).

What are the key properties of 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 701.60 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155431146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).