4-N-[2-fluoro-2-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-morpholin-4-ylethyl]benzene-1,4-diamine

C26H29FN6O2 — CID 68514137

IUPAC4-N-[2-fluoro-2-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-morpholin-4-ylethyl]benzene-1,4-diamine
SMILESCOc1ccc(Cn2ncc3c(C(F)(CNc4ccc(N)cc4)N4CCOCC4)ccnc32)cc1
InChIInChI=1S/C26H29FN6O2/c1-34-22-8-2-19(3-9-22)17-33-25-23(16-31-33)24(10-11-29-25)26(27,32-12-14-35-15-13-32)18-30-21-6-4-20(28)5-7-21/h2-11,16,30H,12-15,17-18,28H2,1H3
InChIKeyMAXOOZFHEGCVPS-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.64
Rot. Bonds8

About 4-N-[2-fluoro-2-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-morpholin-4-ylethyl]benzene-1,4-diamine

4-N-[2-fluoro-2-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-morpholin-4-ylethyl]benzene-1,4-diamine (PubChem CID 68514137) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 4-N-[2-fluoro-2-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-morpholin-4-ylethyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-fluoro-2-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-morpholin-4-ylethyl]benzene-1,4-diamine
PubChem CID68514137
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name4-N-[2-fluoro-2-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-morpholin-4-ylethyl]benzene-1,4-diamine
SMILESCOc1ccc(Cn2ncc3c(C(F)(CNc4ccc(N)cc4)N4CCOCC4)ccnc32)cc1
InChIInChI=1S/C26H29FN6O2/c1-34-22-8-2-19(3-9-22)17-33-25-23(16-31-33)24(10-11-29-25)26(27,32-12-14-35-15-13-32)18-30-21-6-4-20(28)5-7-21/h2-11,16,30H,12-15,17-18,28H2,1H3
InChIKeyMAXOOZFHEGCVPS-UHFFFAOYSA-N
XLogP3.64
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline
CID 59398527
3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyaniline
CID 67220824
N-[3-fluoro-4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-(2-morpholin-4-ylethyl)amino]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide
CID 68516165
4-[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]morpholine
CID 141410963
4,6-dichloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine
CID 90391274
3,7-bis[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[3,4-c][2,7]naphthyridine
CID 59490448
4-(4-amino-2-fluorophenoxy)-N-[1-(2-fluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine
CID 86615604
1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 67003357
4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid
CID 118623275
4-(4-amino-2-fluorophenoxy)-N-(1-methoxy-2-methylpropan-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine
CID 146432474
[1-[(4-methoxyphenyl)methyl]indazol-6-yl]hydrazine
CID 155304137
N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-1-[(3R)-oxolan-3-yl]oxyisoquinolin-6-amine
CID 134499078

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-fluoro-2-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-morpholin-4-ylethyl]benzene-1,4-diamine?
The IUPAC name of 4-N-[2-fluoro-2-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-morpholin-4-ylethyl]benzene-1,4-diamine (CID 68514137) is 4-N-[2-fluoro-2-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-morpholin-4-ylethyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[2-fluoro-2-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-morpholin-4-ylethyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[2-fluoro-2-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-morpholin-4-ylethyl]benzene-1,4-diamine is COc1ccc(Cn2ncc3c(C(F)(CNc4ccc(N)cc4)N4CCOCC4)ccnc32)cc1.
What is the InChIKey of 4-N-[2-fluoro-2-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-morpholin-4-ylethyl]benzene-1,4-diamine?
The InChIKey is MAXOOZFHEGCVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-34-22-8-2-19(3-9-22)17-33-25-23(16-31-33)24(10-11-29-25)26(27,32-12-14-35-15-13-32)18-30-21-6-4-20(28)5-7-21/h2-11,16,30H,12-15,17-18,28H2,1H3.
What are the key properties of 4-N-[2-fluoro-2-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-morpholin-4-ylethyl]benzene-1,4-diamine?
4-N-[2-fluoro-2-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-morpholin-4-ylethyl]benzene-1,4-diamine has a molecular weight of 476.56 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-fluoro-2-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-morpholin-4-ylethyl]benzene-1,4-diamine is sourced from PubChem (CID 68514137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).