N-[3-fluoro-5-[2-methyl-3-[1-(5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)ethenylamino]phenyl]phenyl]-N',N'-dimethylethane-1,2-diamine

C30H30FN7 — CID 145249638

IUPACN-[3-fluoro-5-[2-methyl-3-[1-(5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)ethenylamino]phenyl]phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESC=C(Nc1cccc(-c2cc(F)cc(NCCN(C)C)c2)c1C)c1n[nH]c2ccc(-c3ccccn3)nc12
InChIInChI=1S/C30H30FN7/c1-19-24(21-16-22(31)18-23(17-21)32-14-15-38(3)4)8-7-10-25(19)34-20(2)29-30-28(36-37-29)12-11-27(35-30)26-9-5-6-13-33-26/h5-13,16-18,32,34H,2,14-15H2,1,3-4H3,(H,36,37)
InChIKeyHKZMMXVPDWQPQX-UHFFFAOYSA-N
MW507.62 g/mol
LogP6.19
Rot. Bonds9

About N-[3-fluoro-5-[2-methyl-3-[1-(5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)ethenylamino]phenyl]phenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-fluoro-5-[2-methyl-3-[1-(5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)ethenylamino]phenyl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 145249638) has the molecular formula C30H30FN7 and a molecular weight of 507.62 g/mol. Its IUPAC name is N-[3-fluoro-5-[2-methyl-3-[1-(5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)ethenylamino]phenyl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-fluoro-5-[2-methyl-3-[1-(5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)ethenylamino]phenyl]phenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID145249638
Molecular FormulaC30H30FN7
Molecular Weight507.62 g/mol
Exact Mass507.25
IUPAC NameN-[3-fluoro-5-[2-methyl-3-[1-(5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)ethenylamino]phenyl]phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESC=C(Nc1cccc(-c2cc(F)cc(NCCN(C)C)c2)c1C)c1n[nH]c2ccc(-c3ccccn3)nc12
InChIInChI=1S/C30H30FN7/c1-19-24(21-16-22(31)18-23(17-21)32-14-15-38(3)4)8-7-10-25(19)34-20(2)29-30-28(36-37-29)12-11-27(35-30)26-9-5-6-13-33-26/h5-13,16-18,32,34H,2,14-15H2,1,3-4H3,(H,36,37)
InChIKeyHKZMMXVPDWQPQX-UHFFFAOYSA-N
XLogP6.19
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-fluoro-5-[2-methyl-3-[1-(5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)ethenylamino]phenyl]phenyl]-N',N'-dimethylethane-1,2-diamine with MolForge

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Related Compounds

4-(2,3-dihydro-1H-inden-5-yl)-3-methyl-N-[1-(5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)ethenyl]pyridin-2-amine
CID 145253538
N-[3-fluoro-5-[2-(5-pyridin-2-yl-1H-indazol-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 136937036
N-[3-fluoro-5-[2-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 137088425
N-[3-fluoro-5-[3-methyl-4-[1-[5-[(2E,4E)-5-(3-methylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenylamino]-2-pyridinyl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 145033933
5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol
CID 136943193
N-[3-fluoro-5-[2-(4-fluoro-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 136942876
N-[3-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 137312401
N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 137134211
N-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 137041464
N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 136936736
N-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 137088651
N-[3-[2-[5-[5-(1-cyclopropylethenylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145251122

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[2-methyl-3-[1-(5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)ethenylamino]phenyl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-fluoro-5-[2-methyl-3-[1-(5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)ethenylamino]phenyl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 145249638) is N-[3-fluoro-5-[2-methyl-3-[1-(5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)ethenylamino]phenyl]phenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-fluoro-5-[2-methyl-3-[1-(5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)ethenylamino]phenyl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-fluoro-5-[2-methyl-3-[1-(5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)ethenylamino]phenyl]phenyl]-N',N'-dimethylethane-1,2-diamine is C=C(Nc1cccc(-c2cc(F)cc(NCCN(C)C)c2)c1C)c1n[nH]c2ccc(-c3ccccn3)nc12.
What is the InChIKey of N-[3-fluoro-5-[2-methyl-3-[1-(5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)ethenylamino]phenyl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is HKZMMXVPDWQPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7/c1-19-24(21-16-22(31)18-23(17-21)32-14-15-38(3)4)8-7-10-25(19)34-20(2)29-30-28(36-37-29)12-11-27(35-30)26-9-5-6-13-33-26/h5-13,16-18,32,34H,2,14-15H2,1,3-4H3,(H,36,37).
What are the key properties of N-[3-fluoro-5-[2-methyl-3-[1-(5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)ethenylamino]phenyl]phenyl]-N',N'-dimethylethane-1,2-diamine?
N-[3-fluoro-5-[2-methyl-3-[1-(5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)ethenylamino]phenyl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 507.62 g/mol, XLogP of 6.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-[2-methyl-3-[1-(5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)ethenylamino]phenyl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 145249638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).