1-N,4-N-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,4-dicarboxamide

C40H52N10O4 — CID 25064989

IUPAC1-N,4-N-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,4-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(C(=O)NCc2c(CC)nc3c(cnn3CC)c2NC2CCOCC2)cc1
InChIInChI=1S/C40H52N10O4/c1-5-33-29(35(45-27-13-17-53-18-14-27)31-23-43-49(7-3)37(31)47-33)21-41-39(51)25-9-11-26(12-10-25)40(52)42-22-30-34(6-2)48-38-32(24-44-50(38)8-4)36(30)46-28-15-19-54-20-16-28/h9-12,23-24,27-28H,5-8,13-22H2,1-4H3,(H,41,51)(H,42,52)(H,45,47)(H,46,48)
InChIKeyYQVTVGJGJLRHHX-UHFFFAOYSA-N
MW736.92 g/mol
LogP5.38
Rot. Bonds14

About 1-N,4-N-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,4-dicarboxamide

1-N,4-N-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,4-dicarboxamide (PubChem CID 25064989) has the molecular formula C40H52N10O4 and a molecular weight of 736.92 g/mol. Its IUPAC name is 1-N,4-N-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,4-dicarboxamide
PubChem CID25064989
Molecular FormulaC40H52N10O4
Molecular Weight736.92 g/mol
Exact Mass736.42
IUPAC Name1-N,4-N-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,4-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(C(=O)NCc2c(CC)nc3c(cnn3CC)c2NC2CCOCC2)cc1
InChIInChI=1S/C40H52N10O4/c1-5-33-29(35(45-27-13-17-53-18-14-27)31-23-43-49(7-3)37(31)47-33)21-41-39(51)25-9-11-26(12-10-25)40(52)42-22-30-34(6-2)48-38-32(24-44-50(38)8-4)36(30)46-28-15-19-54-20-16-28/h9-12,23-24,27-28H,5-8,13-22H2,1-4H3,(H,41,51)(H,42,52)(H,45,47)(H,46,48)
InChIKeyYQVTVGJGJLRHHX-UHFFFAOYSA-N
XLogP5.38
TPSA162.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.92
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,4-dicarboxamide (CID 25064989) is 1-N,4-N-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,4-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(C(=O)NCc2c(CC)nc3c(cnn3CC)c2NC2CCOCC2)cc1.
What is the InChIKey of 1-N,4-N-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,4-dicarboxamide?
The InChIKey is YQVTVGJGJLRHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N10O4/c1-5-33-29(35(45-27-13-17-53-18-14-27)31-23-43-49(7-3)37(31)47-33)21-41-39(51)25-9-11-26(12-10-25)40(52)42-22-30-34(6-2)48-38-32(24-44-50(38)8-4)36(30)46-28-15-19-54-20-16-28/h9-12,23-24,27-28H,5-8,13-22H2,1-4H3,(H,41,51)(H,42,52)(H,45,47)(H,46,48).
What are the key properties of 1-N,4-N-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,4-dicarboxamide has a molecular weight of 736.92 g/mol, XLogP of 5.38, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 25064989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).