[5-fluoro-1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]methanone

C45H41FN6O4 — CID 171678387

IUPAC[5-fluoro-1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]methanone
SMILESCOc1cc(C)c(C(=O)N2CC3(CCN(C(=O)c4ccc(CNc5nccc(-c6cccnc6)n5)cc4)CC3)c3cc(F)ccc32)cc1OCc1ccccc1
InChIInChI=1S/C45H41FN6O4/c1-30-23-40(55-2)41(56-28-32-7-4-3-5-8-32)25-36(30)43(54)52-29-45(37-24-35(46)14-15-39(37)52)17-21-51(22-18-45)42(53)33-12-10-31(11-13-33)26-49-44-48-20-16-38(50-44)34-9-6-19-47-27-34/h3-16,19-20,23-25,27H,17-18,21-22,26,28-29H2,1-2H3,(H,48,49,50)
InChIKeyWGKXTRZGKDMEHB-UHFFFAOYSA-N
MW748.86 g/mol
LogP8.02
Rot. Bonds10

About [5-fluoro-1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]methanone

[5-fluoro-1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]methanone (PubChem CID 171678387) has the molecular formula C45H41FN6O4 and a molecular weight of 748.86 g/mol. Its IUPAC name is [5-fluoro-1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]methanone.

Molecular Properties

Compound Name[5-fluoro-1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]methanone
PubChem CID171678387
Molecular FormulaC45H41FN6O4
Molecular Weight748.86 g/mol
Exact Mass748.32
IUPAC Name[5-fluoro-1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]methanone
SMILESCOc1cc(C)c(C(=O)N2CC3(CCN(C(=O)c4ccc(CNc5nccc(-c6cccnc6)n5)cc4)CC3)c3cc(F)ccc32)cc1OCc1ccccc1
InChIInChI=1S/C45H41FN6O4/c1-30-23-40(55-2)41(56-28-32-7-4-3-5-8-32)25-36(30)43(54)52-29-45(37-24-35(46)14-15-39(37)52)17-21-51(22-18-45)42(53)33-12-10-31(11-13-33)26-49-44-48-20-16-38(50-44)34-9-6-19-47-27-34/h3-16,19-20,23-25,27H,17-18,21-22,26,28-29H2,1-2H3,(H,48,49,50)
InChIKeyWGKXTRZGKDMEHB-UHFFFAOYSA-N
XLogP8.02
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.86
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [5-fluoro-1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]methanone with MolForge

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Related Compounds

N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(2,6-dimethoxypyridin-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-2-ylcarbonyl)pyrimidin-2-amine
CID 25218730
N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
CID 146180715
2-cyclohexyl-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide
CID 146180716
2-(2,5-difluorophenyl)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide
CID 146180717
(2R)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
CID 146180753
N-[4-fluoro-3-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
CID 146180803
(2S)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
CID 146182117
4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 46934578
4-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 46934579
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide
CID 164610272
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
CID 164610394
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
CID 164616786

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]methanone?
The IUPAC name of [5-fluoro-1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]methanone (CID 171678387) is [5-fluoro-1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]methanone.
What is the SMILES notation for [5-fluoro-1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]methanone?
The canonical SMILES for [5-fluoro-1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]methanone is COc1cc(C)c(C(=O)N2CC3(CCN(C(=O)c4ccc(CNc5nccc(-c6cccnc6)n5)cc4)CC3)c3cc(F)ccc32)cc1OCc1ccccc1.
What is the InChIKey of [5-fluoro-1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]methanone?
The InChIKey is WGKXTRZGKDMEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41FN6O4/c1-30-23-40(55-2)41(56-28-32-7-4-3-5-8-32)25-36(30)43(54)52-29-45(37-24-35(46)14-15-39(37)52)17-21-51(22-18-45)42(53)33-12-10-31(11-13-33)26-49-44-48-20-16-38(50-44)34-9-6-19-47-27-34/h3-16,19-20,23-25,27H,17-18,21-22,26,28-29H2,1-2H3,(H,48,49,50).
What are the key properties of [5-fluoro-1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]methanone?
[5-fluoro-1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]methanone has a molecular weight of 748.86 g/mol, XLogP of 8.02, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]methanone is sourced from PubChem (CID 171678387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).