4-amino-6-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(pyridin-4-ylmethylamino)-1H-quinolin-2-one

C27H27FN8O — CID 90308971

IUPAC4-amino-6-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(pyridin-4-ylmethylamino)-1H-quinolin-2-one
SMILESCN1CCN(c2ccc3nc(-c4c(N)c5cc(F)c(NCc6ccncc6)cc5[nH]c4=O)[nH]c3c2)CC1
InChIInChI=1S/C27H27FN8O/c1-35-8-10-36(11-9-35)17-2-3-20-23(12-17)33-26(32-20)24-25(29)18-13-19(28)22(14-21(18)34-27(24)37)31-15-16-4-6-30-7-5-16/h2-7,12-14,31H,8-11,15H2,1H3,(H,32,33)(H3,29,34,37)
InChIKeyJSZNJOXOQXPRID-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.55
Rot. Bonds5

About 4-amino-6-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(pyridin-4-ylmethylamino)-1H-quinolin-2-one

4-amino-6-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(pyridin-4-ylmethylamino)-1H-quinolin-2-one (PubChem CID 90308971) has the molecular formula C27H27FN8O and a molecular weight of 498.57 g/mol. Its IUPAC name is 4-amino-6-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(pyridin-4-ylmethylamino)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-amino-6-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(pyridin-4-ylmethylamino)-1H-quinolin-2-one
PubChem CID90308971
Molecular FormulaC27H27FN8O
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Name4-amino-6-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(pyridin-4-ylmethylamino)-1H-quinolin-2-one
SMILESCN1CCN(c2ccc3nc(-c4c(N)c5cc(F)c(NCc6ccncc6)cc5[nH]c4=O)[nH]c3c2)CC1
InChIInChI=1S/C27H27FN8O/c1-35-8-10-36(11-9-35)17-2-3-20-23(12-17)33-26(32-20)24-25(29)18-13-19(28)22(14-21(18)34-27(24)37)31-15-16-4-6-30-7-5-16/h2-7,12-14,31H,8-11,15H2,1H3,(H,32,33)(H3,29,34,37)
InChIKeyJSZNJOXOQXPRID-UHFFFAOYSA-N
XLogP3.55
TPSA118.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-5-fluoro-8-hydroxy-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 167713312
4-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 136621476
4-amino-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-1,5-naphthyridin-2-one
CID 135839371
4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;but-1-ene-2,3-diol
CID 176571063
3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one
CID 136599734
7-hydroxy-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4H-thieno[3,2-b]pyridin-5-one
CID 137131972
6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethylamino)-1H-quinolin-2-one
CID 139985105
4-amino-5-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-7H-thieno[2,3-b]pyridin-6-one
CID 145214385
4-amino-5-fluoro-3-[6-(4-methoxy-4-methylpiperazin-4-ium-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 142896988
4-amino-3-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one
CID 136599519
7-amino-6-[6-fluoro-5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4H-selenopheno[3,2-b]pyridin-5-one
CID 168931892
1-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2-one
CID 57336746

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(pyridin-4-ylmethylamino)-1H-quinolin-2-one?
The IUPAC name of 4-amino-6-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(pyridin-4-ylmethylamino)-1H-quinolin-2-one (CID 90308971) is 4-amino-6-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(pyridin-4-ylmethylamino)-1H-quinolin-2-one.
What is the SMILES notation for 4-amino-6-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(pyridin-4-ylmethylamino)-1H-quinolin-2-one?
The canonical SMILES for 4-amino-6-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(pyridin-4-ylmethylamino)-1H-quinolin-2-one is CN1CCN(c2ccc3nc(-c4c(N)c5cc(F)c(NCc6ccncc6)cc5[nH]c4=O)[nH]c3c2)CC1.
What is the InChIKey of 4-amino-6-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(pyridin-4-ylmethylamino)-1H-quinolin-2-one?
The InChIKey is JSZNJOXOQXPRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O/c1-35-8-10-36(11-9-35)17-2-3-20-23(12-17)33-26(32-20)24-25(29)18-13-19(28)22(14-21(18)34-27(24)37)31-15-16-4-6-30-7-5-16/h2-7,12-14,31H,8-11,15H2,1H3,(H,32,33)(H3,29,34,37).
What are the key properties of 4-amino-6-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(pyridin-4-ylmethylamino)-1H-quinolin-2-one?
4-amino-6-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(pyridin-4-ylmethylamino)-1H-quinolin-2-one has a molecular weight of 498.57 g/mol, XLogP of 3.55, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(pyridin-4-ylmethylamino)-1H-quinolin-2-one is sourced from PubChem (CID 90308971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).