4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide

C29H32ClN5O4 — CID 70239923

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide

4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 70239923) has the molecular formula C29H32ClN5O4 and a molecular weight of 550.06 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 70239923
• Molecular Formula: C29H32ClN5O4
• Molecular Weight: 550.06 g/mol
• Exact Mass: 549.21
• IUPAC Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: CCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)N[C@H]3COC(C)(C)O[C@H]3c3ccccc3)cnc21
• InChI: InChI=1S/C29H32ClN5O4/c1-5-35-27-20(16-33-35)25(31-14-18-11-12-24(37-4)22(30)13-18)21(15-32-27)28(36)34-23-17-38-29(2,3)39-26(23)19-9-7-6-8-10-19/h6-13,15-16,23,26H,5,14,17H2,1-4H3,(H,31,32)(H,34,36)/t23-,26-/m0/s1
• InChIKey: LCXYCJZSFRZEMX-OZXSUGGESA-N
• XLogP: 5.35
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.06
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 70239923) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)N[C@H]3COC(C)(C)O[C@H]3c3ccccc3)cnc21.

What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is LCXYCJZSFRZEMX-OZXSUGGESA-N. The full InChI is InChI=1S/C29H32ClN5O4/c1-5-35-27-20(16-33-35)25(31-14-18-11-12-24(37-4)22(30)13-18)21(15-32-27)28(36)34-23-17-38-29(2,3)39-26(23)19-9-7-6-8-10-19/h6-13,15-16,23,26H,5,14,17H2,1-4H3,(H,31,32)(H,34,36)/t23-,26-/m0/s1.

What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?

4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 550.06 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 70239923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).