1-[(4-methoxyphenyl)methyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]-7-morpholin-4-yl-3-phenylpyrazolo[3,4-c]pyridine-5-carboximidamide

C36H40N8O2 — CID 164618647

IUPAC1-[(4-methoxyphenyl)methyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]-7-morpholin-4-yl-3-phenylpyrazolo[3,4-c]pyridine-5-carboximidamide
SMILESCOc1ccc(Cn2nc(-c3ccccc3)c3cc(/C(N)=N/c4ccc(N5CCN(C)CC5)cc4)nc(N4CCOCC4)c32)cc1
InChIInChI=1S/C36H40N8O2/c1-41-16-18-42(19-17-41)29-12-10-28(11-13-29)38-35(37)32-24-31-33(27-6-4-3-5-7-27)40-44(25-26-8-14-30(45-2)15-9-26)34(31)36(39-32)43-20-22-46-23-21-43/h3-15,24H,16-23,25H2,1-2H3,(H2,37,38)
InChIKeyDJTACCJBYUDJNG-UHFFFAOYSA-N
MW616.77 g/mol
LogP4.78
Rot. Bonds8

About 1-[(4-methoxyphenyl)methyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]-7-morpholin-4-yl-3-phenylpyrazolo[3,4-c]pyridine-5-carboximidamide

1-[(4-methoxyphenyl)methyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]-7-morpholin-4-yl-3-phenylpyrazolo[3,4-c]pyridine-5-carboximidamide (PubChem CID 164618647) has the molecular formula C36H40N8O2 and a molecular weight of 616.77 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]-7-morpholin-4-yl-3-phenylpyrazolo[3,4-c]pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]-7-morpholin-4-yl-3-phenylpyrazolo[3,4-c]pyridine-5-carboximidamide
PubChem CID164618647
Molecular FormulaC36H40N8O2
Molecular Weight616.77 g/mol
Exact Mass616.33
IUPAC Name1-[(4-methoxyphenyl)methyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]-7-morpholin-4-yl-3-phenylpyrazolo[3,4-c]pyridine-5-carboximidamide
SMILESCOc1ccc(Cn2nc(-c3ccccc3)c3cc(/C(N)=N/c4ccc(N5CCN(C)CC5)cc4)nc(N4CCOCC4)c32)cc1
InChIInChI=1S/C36H40N8O2/c1-41-16-18-42(19-17-41)29-12-10-28(11-13-29)38-35(37)32-24-31-33(27-6-4-3-5-7-27)40-44(25-26-8-14-30(45-2)15-9-26)34(31)36(39-32)43-20-22-46-23-21-43/h3-15,24H,16-23,25H2,1-2H3,(H2,37,38)
InChIKeyDJTACCJBYUDJNG-UHFFFAOYSA-N
XLogP4.78
TPSA97.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.77
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]-7-morpholin-4-yl-3-phenylpyrazolo[3,4-c]pyridine-5-carboximidamide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]-7-morpholin-4-yl-3-phenylpyrazolo[3,4-c]pyridine-5-carboximidamide (CID 164618647) is 1-[(4-methoxyphenyl)methyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]-7-morpholin-4-yl-3-phenylpyrazolo[3,4-c]pyridine-5-carboximidamide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]-7-morpholin-4-yl-3-phenylpyrazolo[3,4-c]pyridine-5-carboximidamide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]-7-morpholin-4-yl-3-phenylpyrazolo[3,4-c]pyridine-5-carboximidamide is COc1ccc(Cn2nc(-c3ccccc3)c3cc(/C(N)=N/c4ccc(N5CCN(C)CC5)cc4)nc(N4CCOCC4)c32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]-7-morpholin-4-yl-3-phenylpyrazolo[3,4-c]pyridine-5-carboximidamide?
The InChIKey is DJTACCJBYUDJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O2/c1-41-16-18-42(19-17-41)29-12-10-28(11-13-29)38-35(37)32-24-31-33(27-6-4-3-5-7-27)40-44(25-26-8-14-30(45-2)15-9-26)34(31)36(39-32)43-20-22-46-23-21-43/h3-15,24H,16-23,25H2,1-2H3,(H2,37,38).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]-7-morpholin-4-yl-3-phenylpyrazolo[3,4-c]pyridine-5-carboximidamide?
1-[(4-methoxyphenyl)methyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]-7-morpholin-4-yl-3-phenylpyrazolo[3,4-c]pyridine-5-carboximidamide has a molecular weight of 616.77 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]-7-morpholin-4-yl-3-phenylpyrazolo[3,4-c]pyridine-5-carboximidamide is sourced from PubChem (CID 164618647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).