4-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one

C28H36N8O — CID 136621476

IUPAC4-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
SMILESCN1CCC(N(C)c2ccc3[nH]c(=O)c(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)c(N)c3c2)CC1
InChIInChI=1S/C28H36N8O/c1-33-10-8-18(9-11-33)35(3)19-4-6-22-21(16-19)26(29)25(28(37)32-22)27-30-23-7-5-20(17-24(23)31-27)36-14-12-34(2)13-15-36/h4-7,16-18H,8-15H2,1-3H3,(H,30,31)(H3,29,32,37)
InChIKeyUXDMFPCDJSIMGS-UHFFFAOYSA-N
MW500.65 g/mol
LogP2.94
Rot. Bonds4

About 4-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one

4-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one (PubChem CID 136621476) has the molecular formula C28H36N8O and a molecular weight of 500.65 g/mol. Its IUPAC name is 4-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
PubChem CID136621476
Molecular FormulaC28H36N8O
Molecular Weight500.65 g/mol
Exact Mass500.30
IUPAC Name4-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
SMILESCN1CCC(N(C)c2ccc3[nH]c(=O)c(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)c(N)c3c2)CC1
InChIInChI=1S/C28H36N8O/c1-33-10-8-18(9-11-33)35(3)19-4-6-22-21(16-19)26(29)25(28(37)32-22)27-30-23-7-5-20(17-24(23)31-27)36-14-12-34(2)13-15-36/h4-7,16-18H,8-15H2,1-3H3,(H,30,31)(H3,29,32,37)
InChIKeyUXDMFPCDJSIMGS-UHFFFAOYSA-N
XLogP2.94
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
The IUPAC name of 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) is 4-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one.
What is the SMILES notation for 4-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
The canonical SMILES for 4-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one is CN1CCC(N(C)c2ccc3[nH]c(=O)c(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)c(N)c3c2)CC1.
What is the InChIKey of 4-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
The InChIKey is UXDMFPCDJSIMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O/c1-33-10-8-18(9-11-33)35(3)19-4-6-22-21(16-19)26(29)25(28(37)32-22)27-30-23-7-5-20(17-24(23)31-27)36-14-12-34(2)13-15-36/h4-7,16-18H,8-15H2,1-3H3,(H,30,31)(H3,29,32,37).
What are the key properties of 4-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
4-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one has a molecular weight of 500.65 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one is sourced from PubChem (CID 136621476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).