tert-butyl 2-[2-(2-aminoanilino)pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate

C36H43N7O6 — CID 118597399

IUPACtert-butyl 2-[2-(2-aminoanilino)pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate
SMILESCOc1cc(OC)c(CN2CC3(CCCN(C(=O)OC(C)(C)C)C3)c3[nH]c(-c4ccnc(Nc5ccccc5N)n4)cc3C2=O)c(OC)c1
InChIInChI=1S/C36H43N7O6/c1-35(2,3)49-34(45)42-15-9-13-36(20-42)21-43(19-24-29(47-5)16-22(46-4)17-30(24)48-6)32(44)23-18-28(39-31(23)36)27-12-14-38-33(41-27)40-26-11-8-7-10-25(26)37/h7-8,10-12,14,16-18,39H,9,13,15,19-21,37H2,1-6H3,(H,38,40,41)
InChIKeyFZVKFYOLFQCJCP-UHFFFAOYSA-N
MW669.78 g/mol
LogP5.75
Rot. Bonds8

About tert-butyl 2-[2-(2-aminoanilino)pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate

tert-butyl 2-[2-(2-aminoanilino)pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate (PubChem CID 118597399) has the molecular formula C36H43N7O6 and a molecular weight of 669.78 g/mol. Its IUPAC name is tert-butyl 2-[2-(2-aminoanilino)pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2-aminoanilino)pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate
PubChem CID118597399
Molecular FormulaC36H43N7O6
Molecular Weight669.78 g/mol
Exact Mass669.33
IUPAC Nametert-butyl 2-[2-(2-aminoanilino)pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate
SMILESCOc1cc(OC)c(CN2CC3(CCCN(C(=O)OC(C)(C)C)C3)c3[nH]c(-c4ccnc(Nc5ccccc5N)n4)cc3C2=O)c(OC)c1
InChIInChI=1S/C36H43N7O6/c1-35(2,3)49-34(45)42-15-9-13-36(20-42)21-43(19-24-29(47-5)16-22(46-4)17-30(24)48-6)32(44)23-18-28(39-31(23)36)27-12-14-38-33(41-27)40-26-11-8-7-10-25(26)37/h7-8,10-12,14,16-18,39H,9,13,15,19-21,37H2,1-6H3,(H,38,40,41)
InChIKeyFZVKFYOLFQCJCP-UHFFFAOYSA-N
XLogP5.75
TPSA157.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.78
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-(2-aminoanilino)pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

bis(3-amino-4-fluorobenzamide);tert-butyl 2-(2-chloro-4-pyridinyl)-5-[(2,4-dimethoxy-6-methylphenyl)methyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;tert-butyl 5-[(2,4-dimethoxy-6-methylphenyl)methyl]-2-[2-[[4-fluoro-3-(prop-2-enoylamino)benzoyl]amino]-4-pyridinyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide;4-fluoro-3-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride
CID 159587979
1-tert-butyl-2-(2-chloro-4-pyridinyl)-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[6H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylic acid
CID 118597412
tert-butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[3.5]nonane-8-carboxylate
CID 171080628
tert-butyl 2-(2-methylsulfanylpyrimidin-4-yl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate
CID 163250225
tert-butyl 2-[2-chloro-4-[[4-[7-cyano-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-5-yl]pyrimidin-2-yl]amino]-5-methoxybenzoyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate
CID 130270958
tert-butyl (4R)-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 97305379
tert-butyl (5R)-2-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 143469921
tert-butyl (5S)-1-oxo-2-phenyl-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 96531973
tert-butyl spiro[1,2-dihydroindole-3,3'-piperidine]-1'-carboxylate;ethane
CID 91303115
tert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate
CID 150935216
2-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 166633149
tert-butyl (5R)-1-oxo-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 86326950

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2-aminoanilino)pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2-[2-(2-aminoanilino)pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate (CID 118597399) is tert-butyl 2-[2-(2-aminoanilino)pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(2-aminoanilino)pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(2-aminoanilino)pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate is COc1cc(OC)c(CN2CC3(CCCN(C(=O)OC(C)(C)C)C3)c3[nH]c(-c4ccnc(Nc5ccccc5N)n4)cc3C2=O)c(OC)c1.
What is the InChIKey of tert-butyl 2-[2-(2-aminoanilino)pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate?
The InChIKey is FZVKFYOLFQCJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O6/c1-35(2,3)49-34(45)42-15-9-13-36(20-42)21-43(19-24-29(47-5)16-22(46-4)17-30(24)48-6)32(44)23-18-28(39-31(23)36)27-12-14-38-33(41-27)40-26-11-8-7-10-25(26)37/h7-8,10-12,14,16-18,39H,9,13,15,19-21,37H2,1-6H3,(H,38,40,41).
What are the key properties of tert-butyl 2-[2-(2-aminoanilino)pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate?
tert-butyl 2-[2-(2-aminoanilino)pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate has a molecular weight of 669.78 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2-aminoanilino)pyrimidin-4-yl]-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate is sourced from PubChem (CID 118597399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).