N-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

C28H28FN9 — CID 137040681

IUPACN-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCc1ncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(NCCN(C)C)c6)cncc5[nH]4)c3c2)n1C
InChIInChI=1S/C28H28FN9/c1-16-32-15-26(38(16)4)18-9-22-27(35-36-28(22)33-12-18)24-11-21-23(13-30-14-25(21)34-24)17-7-19(29)10-20(8-17)31-5-6-37(2)3/h7-15,31,34H,5-6H2,1-4H3,(H,33,35,36)
InChIKeyMLCQMORDSJGIJY-UHFFFAOYSA-N
MW509.59 g/mol
LogP4.99
Rot. Bonds7

About N-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137040681) has the molecular formula C28H28FN9 and a molecular weight of 509.59 g/mol. Its IUPAC name is N-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID137040681
Molecular FormulaC28H28FN9
Molecular Weight509.59 g/mol
Exact Mass509.25
IUPAC NameN-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCc1ncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(NCCN(C)C)c6)cncc5[nH]4)c3c2)n1C
InChIInChI=1S/C28H28FN9/c1-16-32-15-26(38(16)4)18-9-22-27(35-36-28(22)33-12-18)24-11-21-23(13-30-14-25(21)34-24)17-7-19(29)10-20(8-17)31-5-6-37(2)3/h7-15,31,34H,5-6H2,1-4H3,(H,33,35,36)
InChIKeyMLCQMORDSJGIJY-UHFFFAOYSA-N
XLogP4.99
TPSA103.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine with MolForge

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Related Compounds

N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 137088207
5-(2,3-dimethylimidazol-4-yl)-3-[4-(3-fluoro-5-methylphenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine
CID 137284149
N-[3-[2-[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 137087892
N-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 137280715
N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 137280778
1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol
CID 137281313
2-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
CID 137039833
N-[3-fluoro-5-[2-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 137087698
2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
CID 137040458
3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridine
CID 137308508
N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
CID 138604434
N-[3-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-methylphenyl]-2-phenylacetamide
CID 145247327

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (CID 137040681) is N-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is Cc1ncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(NCCN(C)C)c6)cncc5[nH]4)c3c2)n1C.
What is the InChIKey of N-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is MLCQMORDSJGIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN9/c1-16-32-15-26(38(16)4)18-9-22-27(35-36-28(22)33-12-18)24-11-21-23(13-30-14-25(21)34-24)17-7-19(29)10-20(8-17)31-5-6-37(2)3/h7-15,31,34H,5-6H2,1-4H3,(H,33,35,36).
What are the key properties of N-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
N-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 509.59 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137040681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).