N-[[3-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide

C40H51FN8O3 — CID 69014758

IUPACN-[[3-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCCC(=O)NCc1ccc(F)c(-c2cccc(CN3CC4CC3CN4)c2)c1
InChIInChI=1S/C40H51FN8O3/c1-3-36-33(39(46-29-13-15-52-16-14-29)34-23-45-49(4-2)40(34)47-36)22-44-38(51)10-6-9-37(50)43-20-26-11-12-35(41)32(18-26)28-8-5-7-27(17-28)24-48-25-30-19-31(48)21-42-30/h5,7-8,11-12,17-18,23,29-31,42H,3-4,6,9-10,13-16,19-22,24-25H2,1-2H3,(H,43,50)(H,44,51)(H,46,47)
InChIKeyLUAZYESHHBSCFH-UHFFFAOYSA-N
MW710.90 g/mol
LogP5.06
Rot. Bonds15

About N-[[3-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide

N-[[3-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide (PubChem CID 69014758) has the molecular formula C40H51FN8O3 and a molecular weight of 710.90 g/mol. Its IUPAC name is N-[[3-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide.

Molecular Properties

Compound NameN-[[3-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide
PubChem CID69014758
Molecular FormulaC40H51FN8O3
Molecular Weight710.90 g/mol
Exact Mass710.41
IUPAC NameN-[[3-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCCC(=O)NCc1ccc(F)c(-c2cccc(CN3CC4CC3CN4)c2)c1
InChIInChI=1S/C40H51FN8O3/c1-3-36-33(39(46-29-13-15-52-16-14-29)34-23-45-49(4-2)40(34)47-36)22-44-38(51)10-6-9-37(50)43-20-26-11-12-35(41)32(18-26)28-8-5-7-27(17-28)24-48-25-30-19-31(48)21-42-30/h5,7-8,11-12,17-18,23,29-31,42H,3-4,6,9-10,13-16,19-22,24-25H2,1-2H3,(H,43,50)(H,44,51)(H,46,47)
InChIKeyLUAZYESHHBSCFH-UHFFFAOYSA-N
XLogP5.06
TPSA125.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.90
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[[3-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide?
The IUPAC name of N-[[3-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide (CID 69014758) is N-[[3-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide.
What is the SMILES notation for N-[[3-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide?
The canonical SMILES for N-[[3-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-4-fluorophenyl]methyl]-N'-[[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)NCc1ccc(F)c(-c2cccc(CN3CC4CC3CN4)c2)c1.
What is the InChIKey of N-[[3-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide?
The InChIKey is LUAZYESHHBSCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51FN8O3/c1-3-36-33(39(46-29-13-15-52-16-14-29)34-23-45-49(4-2)40(34)47-36)22-44-38(51)10-6-9-37(50)43-20-26-11-12-35(41)32(18-26)28-8-5-7-27(17-28)24-48-25-30-19-31(48)21-42-30/h5,7-8,11-12,17-18,23,29-31,42H,3-4,6,9-10,13-16,19-22,24-25H2,1-2H3,(H,43,50)(H,44,51)(H,46,47).
What are the key properties of N-[[3-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide?
N-[[3-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide has a molecular weight of 710.90 g/mol, XLogP of 5.06, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide is sourced from PubChem (CID 69014758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).