3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-(3-methylphenyl)phenyl]methyl]benzene-1,3-dicarboxamide;ethane;formaldehyde

C42H52N6O4 — CID 143846246

IUPAC3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-(3-methylphenyl)phenyl]methyl]benzene-1,3-dicarboxamide;ethane;formaldehyde
SMILESC=O.CC.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(C)c(-c3cccc(C)c3)c2)c1
InChIInChI=1S/C39H44N6O3.C2H6.CH2O/c1-5-35-33(36(43-31-15-17-48-18-16-31)34-24-42-45(6-2)37(34)44-35)23-41-39(47)30-12-8-11-29(21-30)38(46)40-22-27-14-13-26(4)32(20-27)28-10-7-9-25(3)19-28;2*1-2/h7-14,19-21,24,31H,5-6,15-18,22-23H2,1-4H3,(H,40,46)(H,41,47)(H,43,44);1-2H3;1H2
InChIKeyMCOWPLDFIURNTP-UHFFFAOYSA-N
MW704.92 g/mol
LogP7.59
Rot. Bonds11

About 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-(3-methylphenyl)phenyl]methyl]benzene-1,3-dicarboxamide;ethane;formaldehyde

3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-(3-methylphenyl)phenyl]methyl]benzene-1,3-dicarboxamide;ethane;formaldehyde (PubChem CID 143846246) has the molecular formula C42H52N6O4 and a molecular weight of 704.92 g/mol. Its IUPAC name is 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-(3-methylphenyl)phenyl]methyl]benzene-1,3-dicarboxamide;ethane;formaldehyde.

Molecular Properties

Compound Name3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-(3-methylphenyl)phenyl]methyl]benzene-1,3-dicarboxamide;ethane;formaldehyde
PubChem CID143846246
Molecular FormulaC42H52N6O4
Molecular Weight704.92 g/mol
Exact Mass704.41
IUPAC Name3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-(3-methylphenyl)phenyl]methyl]benzene-1,3-dicarboxamide;ethane;formaldehyde
SMILESC=O.CC.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(C)c(-c3cccc(C)c3)c2)c1
InChIInChI=1S/C39H44N6O3.C2H6.CH2O/c1-5-35-33(36(43-31-15-17-48-18-16-31)34-24-42-45(6-2)37(34)44-35)23-41-39(47)30-12-8-11-29(21-30)38(46)40-22-27-14-13-26(4)32(20-27)28-10-7-9-25(3)19-28;2*1-2/h7-14,19-21,24,31H,5-6,15-18,22-23H2,1-4H3,(H,40,46)(H,41,47)(H,43,44);1-2H3;1H2
InChIKeyMCOWPLDFIURNTP-UHFFFAOYSA-N
XLogP7.59
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.92
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-(3-methylphenyl)phenyl]methyl]benzene-1,3-dicarboxamide;ethane;formaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-(3-methylphenyl)phenyl]methyl]benzene-1,3-dicarboxamide;ethane;formaldehyde?
The IUPAC name of 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-(3-methylphenyl)phenyl]methyl]benzene-1,3-dicarboxamide;ethane;formaldehyde (CID 143846246) is 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-(3-methylphenyl)phenyl]methyl]benzene-1,3-dicarboxamide;ethane;formaldehyde.
What is the SMILES notation for 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-(3-methylphenyl)phenyl]methyl]benzene-1,3-dicarboxamide;ethane;formaldehyde?
The canonical SMILES for 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-(3-methylphenyl)phenyl]methyl]benzene-1,3-dicarboxamide;ethane;formaldehyde is C=O.CC.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(C)c(-c3cccc(C)c3)c2)c1.
What is the InChIKey of 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-(3-methylphenyl)phenyl]methyl]benzene-1,3-dicarboxamide;ethane;formaldehyde?
The InChIKey is MCOWPLDFIURNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N6O3.C2H6.CH2O/c1-5-35-33(36(43-31-15-17-48-18-16-31)34-24-42-45(6-2)37(34)44-35)23-41-39(47)30-12-8-11-29(21-30)38(46)40-22-27-14-13-26(4)32(20-27)28-10-7-9-25(3)19-28;2*1-2/h7-14,19-21,24,31H,5-6,15-18,22-23H2,1-4H3,(H,40,46)(H,41,47)(H,43,44);1-2H3;1H2.
What are the key properties of 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-(3-methylphenyl)phenyl]methyl]benzene-1,3-dicarboxamide;ethane;formaldehyde?
3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-(3-methylphenyl)phenyl]methyl]benzene-1,3-dicarboxamide;ethane;formaldehyde has a molecular weight of 704.92 g/mol, XLogP of 7.59, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-(3-methylphenyl)phenyl]methyl]benzene-1,3-dicarboxamide;ethane;formaldehyde is sourced from PubChem (CID 143846246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).