N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[4-fluoro-3-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pentanediamide

C43H53FN10O3 — CID 69014049

IUPACN'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[4-fluoro-3-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pentanediamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCCC(=O)NCc1ccc(F)c(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1
InChIInChI=1S/C43H53FN10O3/c1-3-38-35(41(50-33-14-22-57-23-15-33)36-28-49-54(4-2)42(36)51-38)27-48-40(56)11-6-10-39(55)47-26-30-12-13-37(44)34(25-30)32-9-5-8-31(24-32)29-52-18-20-53(21-19-52)43-45-16-7-17-46-43/h5,7-9,12-13,16-17,24-25,28,33H,3-4,6,10-11,14-15,18-23,26-27,29H2,1-2H3,(H,47,55)(H,48,56)(H,50,51)
InChIKeyKUMBMEKAYWFRCT-UHFFFAOYSA-N
MW776.96 g/mol
LogP5.63
Rot. Bonds16

About N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[4-fluoro-3-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pentanediamide

N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[4-fluoro-3-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pentanediamide (PubChem CID 69014049) has the molecular formula C43H53FN10O3 and a molecular weight of 776.96 g/mol. Its IUPAC name is N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[4-fluoro-3-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pentanediamide.

Molecular Properties

Compound NameN'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[4-fluoro-3-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pentanediamide
PubChem CID69014049
Molecular FormulaC43H53FN10O3
Molecular Weight776.96 g/mol
Exact Mass776.43
IUPAC NameN'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[4-fluoro-3-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pentanediamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCCC(=O)NCc1ccc(F)c(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1
InChIInChI=1S/C43H53FN10O3/c1-3-38-35(41(50-33-14-22-57-23-15-33)36-28-49-54(4-2)42(36)51-38)27-48-40(56)11-6-10-39(55)47-26-30-12-13-37(44)34(25-30)32-9-5-8-31(24-32)29-52-18-20-53(21-19-52)43-45-16-7-17-46-43/h5,7-9,12-13,16-17,24-25,28,33H,3-4,6,10-11,14-15,18-23,26-27,29H2,1-2H3,(H,47,55)(H,48,56)(H,50,51)
InChIKeyKUMBMEKAYWFRCT-UHFFFAOYSA-N
XLogP5.63
TPSA142.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.96
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[4-fluoro-3-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[4-fluoro-3-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pentanediamide?
The IUPAC name of N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[4-fluoro-3-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pentanediamide (CID 69014049) is N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[4-fluoro-3-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pentanediamide.
What is the SMILES notation for N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[4-fluoro-3-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pentanediamide?
The canonical SMILES for N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[4-fluoro-3-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pentanediamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCCC(=O)NCc1ccc(F)c(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1.
What is the InChIKey of N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[4-fluoro-3-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pentanediamide?
The InChIKey is KUMBMEKAYWFRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53FN10O3/c1-3-38-35(41(50-33-14-22-57-23-15-33)36-28-49-54(4-2)42(36)51-38)27-48-40(56)11-6-10-39(55)47-26-30-12-13-37(44)34(25-30)32-9-5-8-31(24-32)29-52-18-20-53(21-19-52)43-45-16-7-17-46-43/h5,7-9,12-13,16-17,24-25,28,33H,3-4,6,10-11,14-15,18-23,26-27,29H2,1-2H3,(H,47,55)(H,48,56)(H,50,51).
What are the key properties of N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[4-fluoro-3-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pentanediamide?
N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[4-fluoro-3-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pentanediamide has a molecular weight of 776.96 g/mol, XLogP of 5.63, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[4-fluoro-3-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 69014049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).