4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[[4-(dimethylamino)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide

C26H29ClN6O2 — CID 18348812

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[[4-(dimethylamino)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide

4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[[4-(dimethylamino)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 18348812) has the molecular formula C26H29ClN6O2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[[4-(dimethylamino)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[[4-(dimethylamino)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 18348812
• Molecular Formula: C26H29ClN6O2
• Molecular Weight: 493.01 g/mol
• Exact Mass: 492.20
• IUPAC Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[[4-(dimethylamino)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: CCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCc3ccc(N(C)C)cc3)cnc21
• InChI: InChI=1S/C26H29ClN6O2/c1-5-33-25-20(16-31-33)24(28-14-18-8-11-23(35-4)22(27)12-18)21(15-29-25)26(34)30-13-17-6-9-19(10-7-17)32(2)3/h6-12,15-16H,5,13-14H2,1-4H3,(H,28,29)(H,30,34)
• InChIKey: CBCDHDOKVMUQMZ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.01
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[[4-(dimethylamino)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[[4-(dimethylamino)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 18348812) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[[4-(dimethylamino)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[[4-(dimethylamino)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[[4-(dimethylamino)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCc3ccc(N(C)C)cc3)cnc21.

What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[[4-(dimethylamino)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is CBCDHDOKVMUQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2/c1-5-33-25-20(16-31-33)24(28-14-18-8-11-23(35-4)22(27)12-18)21(15-29-25)26(34)30-13-17-6-9-19(10-7-17)32(2)3/h6-12,15-16H,5,13-14H2,1-4H3,(H,28,29)(H,30,34).

What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[[4-(dimethylamino)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?

4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[[4-(dimethylamino)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 493.01 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[[4-(dimethylamino)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 18348812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).