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

C39H51FN8O5 — CID 154164640

IUPACN'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,3-dihydroxybutanediamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(F)c(-c2cccc(CN3CCN[C@@H](C)C3)c2)c1)C(=O)C(O)C(O)C(N)=O
InChIInChI=1S/C39H51FN8O5/c1-4-33-31(34(44-28-11-15-53-16-12-28)30-19-43-48(5-2)38(30)45-33)23-47(39(52)36(50)35(49)37(41)51)22-26-9-10-32(40)29(18-26)27-8-6-7-25(17-27)21-46-14-13-42-24(3)20-46/h6-10,17-19,24,28,35-36,42,49-50H,4-5,11-16,20-23H2,1-3H3,(H2,41,51)(H,44,45)/t24-,35?,36?/m0/s1
InChIKeyAQRVEVIYSVBCLC-WDTVSVFISA-N
MW730.89 g/mol
LogP2.94
Rot. Bonds14

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

N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,3-dihydroxybutanediamide (PubChem CID 154164640) has the molecular formula C39H51FN8O5 and a molecular weight of 730.89 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-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,3-dihydroxybutanediamide.

Molecular Properties

Compound NameN'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,3-dihydroxybutanediamide
PubChem CID154164640
Molecular FormulaC39H51FN8O5
Molecular Weight730.89 g/mol
Exact Mass730.40
IUPAC NameN'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,3-dihydroxybutanediamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(F)c(-c2cccc(CN3CCN[C@@H](C)C3)c2)c1)C(=O)C(O)C(O)C(N)=O
InChIInChI=1S/C39H51FN8O5/c1-4-33-31(34(44-28-11-15-53-16-12-28)30-19-43-48(5-2)38(30)45-33)23-47(39(52)36(50)35(49)37(41)51)22-26-9-10-32(40)29(18-26)27-8-6-7-25(17-27)21-46-14-13-42-24(3)20-46/h6-10,17-19,24,28,35-36,42,49-50H,4-5,11-16,20-23H2,1-3H3,(H2,41,51)(H,44,45)/t24-,35?,36?/m0/s1
InChIKeyAQRVEVIYSVBCLC-WDTVSVFISA-N
XLogP2.94
TPSA171.10 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.89
LogP ≤ 52.94
H-Bond Donors ≤ 55
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-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,3-dihydroxybutanediamide with MolForge

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Related Compounds

N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]propanediamide
CID 154126589
N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,2-dimethylbutanediamide
CID 91124395
1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide
CID 69012088
2-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,4-dicarboxamide
CID 68907114
1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide
CID 69012047
3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-3-oxopropanoic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,2-dimethylpropanediamide
CID 159776851
1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]urea
CID 70254848
4-chloro-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-fluoro-5-[3-[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]propanoyl]benzenesulfonamide
CID 157237685
1-N-[[4-chloro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide
CID 74942249
3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[4-methyl-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide
CID 67006532
3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide
CID 67006315
3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[3-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide
CID 68950444

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-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,3-dihydroxybutanediamide?
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-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,3-dihydroxybutanediamide (CID 154164640) is N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,3-dihydroxybutanediamide.
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-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,3-dihydroxybutanediamide?
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-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,3-dihydroxybutanediamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(F)c(-c2cccc(CN3CCN[C@@H](C)C3)c2)c1)C(=O)C(O)C(O)C(N)=O.
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-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,3-dihydroxybutanediamide?
The InChIKey is AQRVEVIYSVBCLC-WDTVSVFISA-N. The full InChI is InChI=1S/C39H51FN8O5/c1-4-33-31(34(44-28-11-15-53-16-12-28)30-19-43-48(5-2)38(30)45-33)23-47(39(52)36(50)35(49)37(41)51)22-26-9-10-32(40)29(18-26)27-8-6-7-25(17-27)21-46-14-13-42-24(3)20-46/h6-10,17-19,24,28,35-36,42,49-50H,4-5,11-16,20-23H2,1-3H3,(H2,41,51)(H,44,45)/t24-,35?,36?/m0/s1.
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-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,3-dihydroxybutanediamide?
N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,3-dihydroxybutanediamide has a molecular weight of 730.89 g/mol, XLogP of 2.94, 14 rotatable bonds, 5 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-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,3-dihydroxybutanediamide is sourced from PubChem (CID 154164640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).