1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide

C69H73BrCl2N12O7 — CID 161095432

IUPAC1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(Cl)c(-c3cccc(C=O)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(Cl)c(Br)c2)c1
InChIInChI=1S/C38H39ClN6O4.C31H34BrClN6O3/c1-3-34-31(35(43-29-13-15-49-16-14-29)32-22-42-45(4-2)36(32)44-34)21-41-38(48)28-10-6-9-27(19-28)37(47)40-20-24-11-12-33(39)30(18-24)26-8-5-7-25(17-26)23-46;1-3-27-23(28(37-22-10-12-42-13-11-22)24-18-36-39(4-2)29(24)38-27)17-35-31(41)21-7-5-6-20(15-21)30(40)34-16-19-8-9-26(33)25(32)14-19/h5-12,17-19,22-23,29H,3-4,13-16,20-21H2,1-2H3,(H,40,47)(H,41,48)(H,43,44);5-9,14-15,18,22H,3-4,10-13,16-17H2,1-2H3,(H,34,40)(H,35,41)(H,37,38)
InChIKeyUHSPIUMJYHXPLG-UHFFFAOYSA-N
MW1333.23 g/mol
LogP12.48
Rot. Bonds22

About 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide

1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide (PubChem CID 161095432) has the molecular formula C69H73BrCl2N12O7 and a molecular weight of 1333.23 g/mol. Its IUPAC name is 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide
PubChem CID161095432
Molecular FormulaC69H73BrCl2N12O7
Molecular Weight1333.23 g/mol
Exact Mass1330.43
IUPAC Name1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(Cl)c(-c3cccc(C=O)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(Cl)c(Br)c2)c1
InChIInChI=1S/C38H39ClN6O4.C31H34BrClN6O3/c1-3-34-31(35(43-29-13-15-49-16-14-29)32-22-42-45(4-2)36(32)44-34)21-41-38(48)28-10-6-9-27(19-28)37(47)40-20-24-11-12-33(39)30(18-24)26-8-5-7-25(17-26)23-46;1-3-27-23(28(37-22-10-12-42-13-11-22)24-18-36-39(4-2)29(24)38-27)17-35-31(41)21-7-5-6-20(15-21)30(40)34-16-19-8-9-26(33)25(32)14-19/h5-12,17-19,22-23,29H,3-4,13-16,20-21H2,1-2H3,(H,40,47)(H,41,48)(H,43,44);5-9,14-15,18,22H,3-4,10-13,16-17H2,1-2H3,(H,34,40)(H,35,41)(H,37,38)
InChIKeyUHSPIUMJYHXPLG-UHFFFAOYSA-N
XLogP12.48
TPSA237.41 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001333.23
LogP ≤ 512.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide (CID 161095432) is 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(Cl)c(-c3cccc(C=O)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(Cl)c(Br)c2)c1.
What is the InChIKey of 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide?
The InChIKey is UHSPIUMJYHXPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClN6O4.C31H34BrClN6O3/c1-3-34-31(35(43-29-13-15-49-16-14-29)32-22-42-45(4-2)36(32)44-34)21-41-38(48)28-10-6-9-27(19-28)37(47)40-20-24-11-12-33(39)30(18-24)26-8-5-7-25(17-26)23-46;1-3-27-23(28(37-22-10-12-42-13-11-22)24-18-36-39(4-2)29(24)38-27)17-35-31(41)21-7-5-6-20(15-21)30(40)34-16-19-8-9-26(33)25(32)14-19/h5-12,17-19,22-23,29H,3-4,13-16,20-21H2,1-2H3,(H,40,47)(H,41,48)(H,43,44);5-9,14-15,18,22H,3-4,10-13,16-17H2,1-2H3,(H,34,40)(H,35,41)(H,37,38).
What are the key properties of 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide?
1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide has a molecular weight of 1333.23 g/mol, XLogP of 12.48, 22 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 161095432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).