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

C41H55FN8O3 — CID 91124395

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]-2,2-dimethylbutanediamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(F)c(-c2cccc(CN3CCN[C@@H](C)C3)c2)c1)C(=O)CC(C)(C)C(N)=O
InChIInChI=1S/C41H55FN8O3/c1-6-36-34(38(46-31-13-17-53-18-14-31)33-22-45-50(7-2)39(33)47-36)26-49(37(51)21-41(4,5)40(43)52)25-29-11-12-35(42)32(20-29)30-10-8-9-28(19-30)24-48-16-15-44-27(3)23-48/h8-12,19-20,22,27,31,44H,6-7,13-18,21,23-26H2,1-5H3,(H2,43,52)(H,46,47)/t27-/m0/s1
InChIKeyZTFYHUWUSAYSAH-MHZLTWQESA-N
MW726.94 g/mol
LogP5.63
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]-2,2-dimethylbutanediamide

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 (PubChem CID 91124395) has the molecular formula C41H55FN8O3 and a molecular weight of 726.94 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]-2,2-dimethylbutanediamide.

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]-2,2-dimethylbutanediamide
PubChem CID91124395
Molecular FormulaC41H55FN8O3
Molecular Weight726.94 g/mol
Exact Mass726.44
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]-2,2-dimethylbutanediamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(F)c(-c2cccc(CN3CCN[C@@H](C)C3)c2)c1)C(=O)CC(C)(C)C(N)=O
InChIInChI=1S/C41H55FN8O3/c1-6-36-34(38(46-31-13-17-53-18-14-31)33-22-45-50(7-2)39(33)47-36)26-49(37(51)21-41(4,5)40(43)52)25-29-11-12-35(42)32(20-29)30-10-8-9-28(19-30)24-48-16-15-44-27(3)23-48/h8-12,19-20,22,27,31,44H,6-7,13-18,21,23-26H2,1-5H3,(H2,43,52)(H,46,47)/t27-/m0/s1
InChIKeyZTFYHUWUSAYSAH-MHZLTWQESA-N
XLogP5.63
TPSA130.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.94
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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]-2,2-dimethylbutanediamide 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]-2,3-dihydroxybutanediamide
CID 154164640
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]-2,2-dimethylbutanediamide?
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]-2,2-dimethylbutanediamide (CID 91124395) 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]-2,2-dimethylbutanediamide.
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]-2,2-dimethylbutanediamide?
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]-2,2-dimethylbutanediamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(F)c(-c2cccc(CN3CCN[C@@H](C)C3)c2)c1)C(=O)CC(C)(C)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]-2,2-dimethylbutanediamide?
The InChIKey is ZTFYHUWUSAYSAH-MHZLTWQESA-N. The full InChI is InChI=1S/C41H55FN8O3/c1-6-36-34(38(46-31-13-17-53-18-14-31)33-22-45-50(7-2)39(33)47-36)26-49(37(51)21-41(4,5)40(43)52)25-29-11-12-35(42)32(20-29)30-10-8-9-28(19-30)24-48-16-15-44-27(3)23-48/h8-12,19-20,22,27,31,44H,6-7,13-18,21,23-26H2,1-5H3,(H2,43,52)(H,46,47)/t27-/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]-2,2-dimethylbutanediamide?
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 has a molecular weight of 726.94 g/mol, XLogP of 5.63, 14 rotatable bonds, 3 hydrogen bond donors, and 9 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]-2,2-dimethylbutanediamide is sourced from PubChem (CID 91124395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).