6-[5-(difluoromethyl)-7-(4-methylpiperidin-1-yl)pyrido[4,3-b]indol-1-yl]-2-(4-methylpiperidin-1-yl)-7-[[4-(5-methylpyrido[4,3-b]indol-7-yl)piperidin-1-yl]methyl]pyrimido[1,2-a]benzimidazole

C52H54F2N10 — CID 155584971

IUPAC6-[5-(difluoromethyl)-7-(4-methylpiperidin-1-yl)pyrido[4,3-b]indol-1-yl]-2-(4-methylpiperidin-1-yl)-7-[[4-(5-methylpyrido[4,3-b]indol-7-yl)piperidin-1-yl]methyl]pyrimido[1,2-a]benzimidazole
SMILESCC1CCN(c2ccc3c4c(-c5c(CN6CCC(c7ccc8c9cnccc9n(C)c8c7)CC6)ccc6nc7nc(N8CCC(C)CC8)ccn7c56)nccc4n(C(F)F)c3c2)CC1
InChIInChI=1S/C52H54F2N10/c1-32-12-23-61(24-13-32)37-6-8-39-45(29-37)64(51(53)54)43-11-20-56-49(48(39)43)47-36(5-9-41-50(47)63-27-18-46(58-52(63)57-41)62-25-14-33(2)15-26-62)31-60-21-16-34(17-22-60)35-4-7-38-40-30-55-19-10-42(40)59(3)44(38)28-35/h4-11,18-20,27-30,32-34,51H,12-17,21-26,31H2,1-3H3
InChIKeyXLBFKEJWJXUTKE-UHFFFAOYSA-N
MW857.07 g/mol
LogP11.34
Rot. Bonds7

About 6-[5-(difluoromethyl)-7-(4-methylpiperidin-1-yl)pyrido[4,3-b]indol-1-yl]-2-(4-methylpiperidin-1-yl)-7-[[4-(5-methylpyrido[4,3-b]indol-7-yl)piperidin-1-yl]methyl]pyrimido[1,2-a]benzimidazole

6-[5-(difluoromethyl)-7-(4-methylpiperidin-1-yl)pyrido[4,3-b]indol-1-yl]-2-(4-methylpiperidin-1-yl)-7-[[4-(5-methylpyrido[4,3-b]indol-7-yl)piperidin-1-yl]methyl]pyrimido[1,2-a]benzimidazole (PubChem CID 155584971) has the molecular formula C52H54F2N10 and a molecular weight of 857.07 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)-7-(4-methylpiperidin-1-yl)pyrido[4,3-b]indol-1-yl]-2-(4-methylpiperidin-1-yl)-7-[[4-(5-methylpyrido[4,3-b]indol-7-yl)piperidin-1-yl]methyl]pyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name6-[5-(difluoromethyl)-7-(4-methylpiperidin-1-yl)pyrido[4,3-b]indol-1-yl]-2-(4-methylpiperidin-1-yl)-7-[[4-(5-methylpyrido[4,3-b]indol-7-yl)piperidin-1-yl]methyl]pyrimido[1,2-a]benzimidazole
PubChem CID155584971
Molecular FormulaC52H54F2N10
Molecular Weight857.07 g/mol
Exact Mass856.45
IUPAC Name6-[5-(difluoromethyl)-7-(4-methylpiperidin-1-yl)pyrido[4,3-b]indol-1-yl]-2-(4-methylpiperidin-1-yl)-7-[[4-(5-methylpyrido[4,3-b]indol-7-yl)piperidin-1-yl]methyl]pyrimido[1,2-a]benzimidazole
SMILESCC1CCN(c2ccc3c4c(-c5c(CN6CCC(c7ccc8c9cnccc9n(C)c8c7)CC6)ccc6nc7nc(N8CCC(C)CC8)ccn7c56)nccc4n(C(F)F)c3c2)CC1
InChIInChI=1S/C52H54F2N10/c1-32-12-23-61(24-13-32)37-6-8-39-45(29-37)64(51(53)54)43-11-20-56-49(48(39)43)47-36(5-9-41-50(47)63-27-18-46(58-52(63)57-41)62-25-14-33(2)15-26-62)31-60-21-16-34(17-22-60)35-4-7-38-40-30-55-19-10-42(40)59(3)44(38)28-35/h4-11,18-20,27-30,32-34,51H,12-17,21-26,31H2,1-3H3
InChIKeyXLBFKEJWJXUTKE-UHFFFAOYSA-N
XLogP11.34
TPSA75.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.07
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-[5-(difluoromethyl)-7-(4-methylpiperidin-1-yl)pyrido[4,3-b]indol-1-yl]-2-(4-methylpiperidin-1-yl)-7-[[4-(5-methylpyrido[4,3-b]indol-7-yl)piperidin-1-yl]methyl]pyrimido[1,2-a]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethyl)-7-(4-methylpiperidin-1-yl)pyrido[4,3-b]indol-1-yl]-2-(4-methylpiperidin-1-yl)-7-[[4-(5-methylpyrido[4,3-b]indol-7-yl)piperidin-1-yl]methyl]pyrimido[1,2-a]benzimidazole?
The IUPAC name of 6-[5-(difluoromethyl)-7-(4-methylpiperidin-1-yl)pyrido[4,3-b]indol-1-yl]-2-(4-methylpiperidin-1-yl)-7-[[4-(5-methylpyrido[4,3-b]indol-7-yl)piperidin-1-yl]methyl]pyrimido[1,2-a]benzimidazole (CID 155584971) is 6-[5-(difluoromethyl)-7-(4-methylpiperidin-1-yl)pyrido[4,3-b]indol-1-yl]-2-(4-methylpiperidin-1-yl)-7-[[4-(5-methylpyrido[4,3-b]indol-7-yl)piperidin-1-yl]methyl]pyrimido[1,2-a]benzimidazole.
What is the SMILES notation for 6-[5-(difluoromethyl)-7-(4-methylpiperidin-1-yl)pyrido[4,3-b]indol-1-yl]-2-(4-methylpiperidin-1-yl)-7-[[4-(5-methylpyrido[4,3-b]indol-7-yl)piperidin-1-yl]methyl]pyrimido[1,2-a]benzimidazole?
The canonical SMILES for 6-[5-(difluoromethyl)-7-(4-methylpiperidin-1-yl)pyrido[4,3-b]indol-1-yl]-2-(4-methylpiperidin-1-yl)-7-[[4-(5-methylpyrido[4,3-b]indol-7-yl)piperidin-1-yl]methyl]pyrimido[1,2-a]benzimidazole is CC1CCN(c2ccc3c4c(-c5c(CN6CCC(c7ccc8c9cnccc9n(C)c8c7)CC6)ccc6nc7nc(N8CCC(C)CC8)ccn7c56)nccc4n(C(F)F)c3c2)CC1.
What is the InChIKey of 6-[5-(difluoromethyl)-7-(4-methylpiperidin-1-yl)pyrido[4,3-b]indol-1-yl]-2-(4-methylpiperidin-1-yl)-7-[[4-(5-methylpyrido[4,3-b]indol-7-yl)piperidin-1-yl]methyl]pyrimido[1,2-a]benzimidazole?
The InChIKey is XLBFKEJWJXUTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54F2N10/c1-32-12-23-61(24-13-32)37-6-8-39-45(29-37)64(51(53)54)43-11-20-56-49(48(39)43)47-36(5-9-41-50(47)63-27-18-46(58-52(63)57-41)62-25-14-33(2)15-26-62)31-60-21-16-34(17-22-60)35-4-7-38-40-30-55-19-10-42(40)59(3)44(38)28-35/h4-11,18-20,27-30,32-34,51H,12-17,21-26,31H2,1-3H3.
What are the key properties of 6-[5-(difluoromethyl)-7-(4-methylpiperidin-1-yl)pyrido[4,3-b]indol-1-yl]-2-(4-methylpiperidin-1-yl)-7-[[4-(5-methylpyrido[4,3-b]indol-7-yl)piperidin-1-yl]methyl]pyrimido[1,2-a]benzimidazole?
6-[5-(difluoromethyl)-7-(4-methylpiperidin-1-yl)pyrido[4,3-b]indol-1-yl]-2-(4-methylpiperidin-1-yl)-7-[[4-(5-methylpyrido[4,3-b]indol-7-yl)piperidin-1-yl]methyl]pyrimido[1,2-a]benzimidazole has a molecular weight of 857.07 g/mol, XLogP of 11.34, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(difluoromethyl)-7-(4-methylpiperidin-1-yl)pyrido[4,3-b]indol-1-yl]-2-(4-methylpiperidin-1-yl)-7-[[4-(5-methylpyrido[4,3-b]indol-7-yl)piperidin-1-yl]methyl]pyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 155584971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).