2-[(3-bromo-4-chlorophenyl)methyl]-1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]cyclopropane-1,1-dicarboxamide

C28H34BrClN6O3 — CID 69011194

About 2-[(3-bromo-4-chlorophenyl)methyl]-1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]cyclopropane-1,1-dicarboxamide

2-[(3-bromo-4-chlorophenyl)methyl]-1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]cyclopropane-1,1-dicarboxamide (PubChem CID 69011194) has the molecular formula C28H34BrClN6O3 and a molecular weight of 617.98 g/mol. Its IUPAC name is 2-[(3-bromo-4-chlorophenyl)methyl]-1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 2-[(3-bromo-4-chlorophenyl)methyl]-1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 69011194
• Molecular Formula: C28H34BrClN6O3
• Molecular Weight: 617.98 g/mol
• Exact Mass: 616.16
• IUPAC Name: 2-[(3-bromo-4-chlorophenyl)methyl]-1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]cyclopropane-1,1-dicarboxamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)C1(C(N)=O)CC1Cc1ccc(Cl)c(Br)c1
• InChI: InChI=1S/C28H34BrClN6O3/c1-3-23-19(24(34-18-7-9-39-10-8-18)20-15-33-36(4-2)25(20)35-23)14-32-27(38)28(26(31)37)13-17(28)11-16-5-6-22(30)21(29)12-16/h5-6,12,15,17-18H,3-4,7-11,13-14H2,1-2H3,(H2,31,37)(H,32,38)(H,34,35)
• InChIKey: DSPUNNOVNZGHJQ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.98
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-chlorophenyl)methyl]-1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 2-[(3-bromo-4-chlorophenyl)methyl]-1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]cyclopropane-1,1-dicarboxamide (CID 69011194) is 2-[(3-bromo-4-chlorophenyl)methyl]-1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 2-[(3-bromo-4-chlorophenyl)methyl]-1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 2-[(3-bromo-4-chlorophenyl)methyl]-1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]cyclopropane-1,1-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)C1(C(N)=O)CC1Cc1ccc(Cl)c(Br)c1.

What is the InChIKey of 2-[(3-bromo-4-chlorophenyl)methyl]-1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is DSPUNNOVNZGHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrClN6O3/c1-3-23-19(24(34-18-7-9-39-10-8-18)20-15-33-36(4-2)25(20)35-23)14-32-27(38)28(26(31)37)13-17(28)11-16-5-6-22(30)21(29)12-16/h5-6,12,15,17-18H,3-4,7-11,13-14H2,1-2H3,(H2,31,37)(H,32,38)(H,34,35).

What are the key properties of 2-[(3-bromo-4-chlorophenyl)methyl]-1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]cyclopropane-1,1-dicarboxamide?

2-[(3-bromo-4-chlorophenyl)methyl]-1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 617.98 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromo-4-chlorophenyl)methyl]-1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 69011194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).