3-[[1-[[2-[[6-(diethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-(2-phenylethylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide

C64H65F6N16O2+ — CID 91558540

IUPAC3-[[1-[[2-[[6-(diethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-(2-phenylethylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCCN(CC)c1ncc2ncnc(Nc3cc(C(=O)Nc4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C[n+]3cnc(Nc4cc(C(=O)Nc5cc(CN6CCCC6)cc(C(F)(F)F)c5)ccc4C)c4nc(NCCc5ccccc5)ncc43)c2n1
InChIInChI=1S/C64H64F6N16O2/c1-4-85(5-2)62-73-33-53-55(82-62)57(75-38-74-53)80-52-30-45(60(88)78-50-28-43(36-84-23-11-12-24-84)26-48(32-50)64(68,69)70)17-18-46(52)37-86-39-76-58(56-54(86)34-72-61(81-56)71-20-19-41-13-7-6-8-14-41)79-51-29-44(16-15-40(51)3)59(87)77-49-27-42(35-83-21-9-10-22-83)25-47(31-49)63(65,66)67/h6-8,13-18,25-34,38-39H,4-5,9-12,19-24,35-37H2,1-3H3,(H4,71,72,74,75,77,78,80,81,87,88)/p+1
InChIKeyUPGOEQZTTGUHSF-UHFFFAOYSA-O
MW1204.32 g/mol
LogP12.12
Rot. Bonds21

About 3-[[1-[[2-[[6-(diethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-(2-phenylethylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide

3-[[1-[[2-[[6-(diethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-(2-phenylethylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 91558540) has the molecular formula C64H65F6N16O2+ and a molecular weight of 1204.32 g/mol. Its IUPAC name is 3-[[1-[[2-[[6-(diethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-(2-phenylethylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[1-[[2-[[6-(diethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-(2-phenylethylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID91558540
Molecular FormulaC64H65F6N16O2+
Molecular Weight1204.32 g/mol
Exact Mass1203.54
IUPAC Name3-[[1-[[2-[[6-(diethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-(2-phenylethylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCCN(CC)c1ncc2ncnc(Nc3cc(C(=O)Nc4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C[n+]3cnc(Nc4cc(C(=O)Nc5cc(CN6CCCC6)cc(C(F)(F)F)c5)ccc4C)c4nc(NCCc5ccccc5)ncc43)c2n1
InChIInChI=1S/C64H64F6N16O2/c1-4-85(5-2)62-73-33-53-55(82-62)57(75-38-74-53)80-52-30-45(60(88)78-50-28-43(36-84-23-11-12-24-84)26-48(32-50)64(68,69)70)17-18-46(52)37-86-39-76-58(56-54(86)34-72-61(81-56)71-20-19-41-13-7-6-8-14-41)79-51-29-44(16-15-40(51)3)59(87)77-49-27-42(35-83-21-9-10-22-83)25-47(31-49)63(65,66)67/h6-8,13-18,25-34,38-39H,4-5,9-12,19-24,35-37H2,1-3H3,(H4,71,72,74,75,77,78,80,81,87,88)/p+1
InChIKeyUPGOEQZTTGUHSF-UHFFFAOYSA-O
XLogP12.12
TPSA198.12 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.32
LogP ≤ 512.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[[1-[[2-[[6-(diethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-(2-phenylethylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

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4-(8-amino-3-((6R,8aS)-octahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
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4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl) imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[2-[[6-(diethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-(2-phenylethylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[1-[[2-[[6-(diethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-(2-phenylethylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (CID 91558540) is 3-[[1-[[2-[[6-(diethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-(2-phenylethylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[1-[[2-[[6-(diethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-(2-phenylethylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[1-[[2-[[6-(diethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-(2-phenylethylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is CCN(CC)c1ncc2ncnc(Nc3cc(C(=O)Nc4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C[n+]3cnc(Nc4cc(C(=O)Nc5cc(CN6CCCC6)cc(C(F)(F)F)c5)ccc4C)c4nc(NCCc5ccccc5)ncc43)c2n1.
What is the InChIKey of 3-[[1-[[2-[[6-(diethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-(2-phenylethylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is UPGOEQZTTGUHSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C64H64F6N16O2/c1-4-85(5-2)62-73-33-53-55(82-62)57(75-38-74-53)80-52-30-45(60(88)78-50-28-43(36-84-23-11-12-24-84)26-48(32-50)64(68,69)70)17-18-46(52)37-86-39-76-58(56-54(86)34-72-61(81-56)71-20-19-41-13-7-6-8-14-41)79-51-29-44(16-15-40(51)3)59(87)77-49-27-42(35-83-21-9-10-22-83)25-47(31-49)63(65,66)67/h6-8,13-18,25-34,38-39H,4-5,9-12,19-24,35-37H2,1-3H3,(H4,71,72,74,75,77,78,80,81,87,88)/p+1.
What are the key properties of 3-[[1-[[2-[[6-(diethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-(2-phenylethylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
3-[[1-[[2-[[6-(diethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-(2-phenylethylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1204.32 g/mol, XLogP of 12.12, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[2-[[6-(diethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-(2-phenylethylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 91558540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).