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

C37H54N10O4 — CID 25066850

IUPACN,N'-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCCC(=O)NCc1c(CC)nc2c(cnn2CC)c1NC1CCOCC1
InChIInChI=1S/C37H54N10O4/c1-5-30-26(34(42-24-12-16-50-17-13-24)28-22-40-46(7-3)36(28)44-30)20-38-32(48)10-9-11-33(49)39-21-27-31(6-2)45-37-29(23-41-47(37)8-4)35(27)43-25-14-18-51-19-15-25/h22-25H,5-21H2,1-4H3,(H,38,48)(H,39,49)(H,42,44)(H,43,45)
InChIKeyTWWPJOFBAIJULA-UHFFFAOYSA-N
MW702.90 g/mol
LogP4.63
Rot. Bonds16

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

N,N'-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide (PubChem CID 25066850) has the molecular formula C37H54N10O4 and a molecular weight of 702.90 g/mol. Its IUPAC name is N,N'-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide.

Molecular Properties

Compound NameN,N'-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide
PubChem CID25066850
Molecular FormulaC37H54N10O4
Molecular Weight702.90 g/mol
Exact Mass702.43
IUPAC NameN,N'-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCCC(=O)NCc1c(CC)nc2c(cnn2CC)c1NC1CCOCC1
InChIInChI=1S/C37H54N10O4/c1-5-30-26(34(42-24-12-16-50-17-13-24)28-22-40-46(7-3)36(28)44-30)20-38-32(48)10-9-11-33(49)39-21-27-31(6-2)45-37-29(23-41-47(37)8-4)35(27)43-25-14-18-51-19-15-25/h22-25H,5-21H2,1-4H3,(H,38,48)(H,39,49)(H,42,44)(H,43,45)
InChIKeyTWWPJOFBAIJULA-UHFFFAOYSA-N
XLogP4.63
TPSA162.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.90
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide?
The IUPAC name of N,N'-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide (CID 25066850) is N,N'-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide.
What is the SMILES notation for N,N'-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide?
The canonical SMILES for N,N'-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCCC(=O)NCc1c(CC)nc2c(cnn2CC)c1NC1CCOCC1.
What is the InChIKey of N,N'-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide?
The InChIKey is TWWPJOFBAIJULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N10O4/c1-5-30-26(34(42-24-12-16-50-17-13-24)28-22-40-46(7-3)36(28)44-30)20-38-32(48)10-9-11-33(49)39-21-27-31(6-2)45-37-29(23-41-47(37)8-4)35(27)43-25-14-18-51-19-15-25/h22-25H,5-21H2,1-4H3,(H,38,48)(H,39,49)(H,42,44)(H,43,45).
What are the key properties of N,N'-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide?
N,N'-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide has a molecular weight of 702.90 g/mol, XLogP of 4.63, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide is sourced from PubChem (CID 25066850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).