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

C26H29ClN6O2 — CID 18348812

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[[4-(dimethylamino)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCc3ccc(N(C)C)cc3)cnc21
InChIInChI=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)
InChIKeyCBCDHDOKVMUQMZ-UHFFFAOYSA-N
MW493.01 g/mol
LogP4.72
Rot. Bonds9

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 Name4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[[4-(dimethylamino)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID18348812
Molecular FormulaC26H29ClN6O2
Molecular Weight493.01 g/mol
Exact Mass492.20
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[[4-(dimethylamino)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCc3ccc(N(C)C)cc3)cnc21
InChIInChI=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)
InChIKeyCBCDHDOKVMUQMZ-UHFFFAOYSA-N
XLogP4.72
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).