N-[1-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]ethenyl]-2-methyl-3-(3-methylphenyl)aniline;propan-1-amine

C30H31ClN6 — CID 153374967

IUPACN-[1-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]ethenyl]-2-methyl-3-(3-methylphenyl)aniline;propan-1-amine
SMILESC=C(Nc1cccc(-c2cccc(C)c2)c1C)c1n[nH]c2ccc(-c3cncc(Cl)n3)cc12.CCCN
InChIInChI=1S/C27H22ClN5.C3H9N/c1-16-6-4-7-19(12-16)21-8-5-9-23(17(21)2)30-18(3)27-22-13-20(10-11-24(22)32-33-27)25-14-29-15-26(28)31-25;1-2-3-4/h4-15,30H,3H2,1-2H3,(H,32,33);2-4H2,1H3
InChIKeyHZFAIGYRIDNXFX-UHFFFAOYSA-N
MW511.07 g/mol
LogP7.40
Rot. Bonds6

About N-[1-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]ethenyl]-2-methyl-3-(3-methylphenyl)aniline;propan-1-amine

N-[1-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]ethenyl]-2-methyl-3-(3-methylphenyl)aniline;propan-1-amine (PubChem CID 153374967) has the molecular formula C30H31ClN6 and a molecular weight of 511.07 g/mol. Its IUPAC name is N-[1-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]ethenyl]-2-methyl-3-(3-methylphenyl)aniline;propan-1-amine.

Molecular Properties

Compound NameN-[1-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]ethenyl]-2-methyl-3-(3-methylphenyl)aniline;propan-1-amine
PubChem CID153374967
Molecular FormulaC30H31ClN6
Molecular Weight511.07 g/mol
Exact Mass510.23
IUPAC NameN-[1-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]ethenyl]-2-methyl-3-(3-methylphenyl)aniline;propan-1-amine
SMILESC=C(Nc1cccc(-c2cccc(C)c2)c1C)c1n[nH]c2ccc(-c3cncc(Cl)n3)cc12.CCCN
InChIInChI=1S/C27H22ClN5.C3H9N/c1-16-6-4-7-19(12-16)21-8-5-9-23(17(21)2)30-18(3)27-22-13-20(10-11-24(22)32-33-27)25-14-29-15-26(28)31-25;1-2-3-4/h4-15,30H,3H2,1-2H3,(H,32,33);2-4H2,1H3
InChIKeyHZFAIGYRIDNXFX-UHFFFAOYSA-N
XLogP7.40
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.07
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenoxy]ethanamine
CID 151981234
N-[1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]ethenyl]-5-[(dimethylamino)methyl]pyridin-3-amine
CID 144929041
5-(3-fluoro-2-methylphenyl)-1H-indazole-3-carboxamide
CID 123518046
N-[5-(3-methylphenyl)-3-pyridinyl]-5-pyridin-3-yl-1H-indazole-3-carboxamide
CID 123214472
4,5-dichloro-N-[1-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-methylaniline;propane
CID 145231309
5-(3-fluoro-2-methylphenyl)-N-pyridin-3-yl-1H-indazole-3-carboxamide
CID 123828184
N-[5-[3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 147712948
N-[1-[5-(5-benzyl-3-pyridinyl)-1H-indazol-3-yl]ethenyl]pyridin-3-amine
CID 134460440
5-(2,3-difluorophenyl)-N-(2-methylpyrimidin-5-yl)-1H-indazole-3-carboxamide
CID 118382000
N-[5-[3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 148715668
3,5-difluoro-N-[1-[5-[3-fluoro-2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyridin-2-amine
CID 144928999
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]ethenyl]-2-methyl-3-(3-methylphenyl)aniline;propan-1-amine?
The IUPAC name of N-[1-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]ethenyl]-2-methyl-3-(3-methylphenyl)aniline;propan-1-amine (CID 153374967) is N-[1-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]ethenyl]-2-methyl-3-(3-methylphenyl)aniline;propan-1-amine.
What is the SMILES notation for N-[1-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]ethenyl]-2-methyl-3-(3-methylphenyl)aniline;propan-1-amine?
The canonical SMILES for N-[1-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]ethenyl]-2-methyl-3-(3-methylphenyl)aniline;propan-1-amine is C=C(Nc1cccc(-c2cccc(C)c2)c1C)c1n[nH]c2ccc(-c3cncc(Cl)n3)cc12.CCCN.
What is the InChIKey of N-[1-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]ethenyl]-2-methyl-3-(3-methylphenyl)aniline;propan-1-amine?
The InChIKey is HZFAIGYRIDNXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5.C3H9N/c1-16-6-4-7-19(12-16)21-8-5-9-23(17(21)2)30-18(3)27-22-13-20(10-11-24(22)32-33-27)25-14-29-15-26(28)31-25;1-2-3-4/h4-15,30H,3H2,1-2H3,(H,32,33);2-4H2,1H3.
What are the key properties of N-[1-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]ethenyl]-2-methyl-3-(3-methylphenyl)aniline;propan-1-amine?
N-[1-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]ethenyl]-2-methyl-3-(3-methylphenyl)aniline;propan-1-amine has a molecular weight of 511.07 g/mol, XLogP of 7.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]ethenyl]-2-methyl-3-(3-methylphenyl)aniline;propan-1-amine is sourced from PubChem (CID 153374967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).