tert-butyl 6-[5-fluoro-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3,3-dimethyl-1-oxo-4-sulfonyl-5H-isoindole-2-carboxylate

C31H37FN6O6S — CID 171062788

IUPACtert-butyl 6-[5-fluoro-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3,3-dimethyl-1-oxo-4-sulfonyl-5H-isoindole-2-carboxylate
SMILESCOc1ccc(N2CCN(C)CC2)cc1Nc1ncc(F)c(C2=CC3=C(C(=S(=O)=O)C2)C(C)(C)N(C(=O)OC(C)(C)C)C3=O)n1
InChIInChI=1S/C31H37FN6O6S/c1-30(2,3)44-29(40)38-27(39)20-14-18(15-24(45(41)42)25(20)31(38,4)5)26-21(32)17-33-28(35-26)34-22-16-19(8-9-23(22)43-7)37-12-10-36(6)11-13-37/h8-9,14,16-17H,10-13,15H2,1-7H3,(H,33,34,35)
InChIKeyOBVTWPAZOLTERN-UHFFFAOYSA-N
MW640.74 g/mol
LogP3.81
Rot. Bonds5

About tert-butyl 6-[5-fluoro-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3,3-dimethyl-1-oxo-4-sulfonyl-5H-isoindole-2-carboxylate

tert-butyl 6-[5-fluoro-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3,3-dimethyl-1-oxo-4-sulfonyl-5H-isoindole-2-carboxylate (PubChem CID 171062788) has the molecular formula C31H37FN6O6S and a molecular weight of 640.74 g/mol. Its IUPAC name is tert-butyl 6-[5-fluoro-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3,3-dimethyl-1-oxo-4-sulfonyl-5H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[5-fluoro-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3,3-dimethyl-1-oxo-4-sulfonyl-5H-isoindole-2-carboxylate
PubChem CID171062788
Molecular FormulaC31H37FN6O6S
Molecular Weight640.74 g/mol
Exact Mass640.25
IUPAC Nametert-butyl 6-[5-fluoro-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3,3-dimethyl-1-oxo-4-sulfonyl-5H-isoindole-2-carboxylate
SMILESCOc1ccc(N2CCN(C)CC2)cc1Nc1ncc(F)c(C2=CC3=C(C(=S(=O)=O)C2)C(C)(C)N(C(=O)OC(C)(C)C)C3=O)n1
InChIInChI=1S/C31H37FN6O6S/c1-30(2,3)44-29(40)38-27(39)20-14-18(15-24(45(41)42)25(20)31(38,4)5)26-21(32)17-33-28(35-26)34-22-16-19(8-9-23(22)43-7)37-12-10-36(6)11-13-37/h8-9,14,16-17H,10-13,15H2,1-7H3,(H,33,34,35)
InChIKeyOBVTWPAZOLTERN-UHFFFAOYSA-N
XLogP3.81
TPSA134.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.74
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[5-fluoro-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-hydroxy-3-methyl-4-methylsulfonyl-2H-isoindol-1-one
CID 175567415
tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 118105704
1-[4-[4-[[5-fluoro-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118105735
tert-butyl 5-[5-cyano-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-oxo-7,7a-dihydro-1H-isoindole-2-carboxylate
CID 171062785
5-fluoro-N-(2-methoxy-5-piperazin-1-ylphenyl)-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine
CID 68592607
5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 138648251
tert-butyl N-[3-[6-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;ethane
CID 144692984
tert-butyl 6-[4-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 178015679
tert-butyl 8-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-2-benzazepine-2-carboxylate
CID 175573749
6-[5-chloro-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one
CID 175567500
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121590
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide
CID 134308914

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[5-fluoro-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3,3-dimethyl-1-oxo-4-sulfonyl-5H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl 6-[5-fluoro-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3,3-dimethyl-1-oxo-4-sulfonyl-5H-isoindole-2-carboxylate (CID 171062788) is tert-butyl 6-[5-fluoro-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3,3-dimethyl-1-oxo-4-sulfonyl-5H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[5-fluoro-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3,3-dimethyl-1-oxo-4-sulfonyl-5H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 6-[5-fluoro-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3,3-dimethyl-1-oxo-4-sulfonyl-5H-isoindole-2-carboxylate is COc1ccc(N2CCN(C)CC2)cc1Nc1ncc(F)c(C2=CC3=C(C(=S(=O)=O)C2)C(C)(C)N(C(=O)OC(C)(C)C)C3=O)n1.
What is the InChIKey of tert-butyl 6-[5-fluoro-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3,3-dimethyl-1-oxo-4-sulfonyl-5H-isoindole-2-carboxylate?
The InChIKey is OBVTWPAZOLTERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O6S/c1-30(2,3)44-29(40)38-27(39)20-14-18(15-24(45(41)42)25(20)31(38,4)5)26-21(32)17-33-28(35-26)34-22-16-19(8-9-23(22)43-7)37-12-10-36(6)11-13-37/h8-9,14,16-17H,10-13,15H2,1-7H3,(H,33,34,35).
What are the key properties of tert-butyl 6-[5-fluoro-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3,3-dimethyl-1-oxo-4-sulfonyl-5H-isoindole-2-carboxylate?
tert-butyl 6-[5-fluoro-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3,3-dimethyl-1-oxo-4-sulfonyl-5H-isoindole-2-carboxylate has a molecular weight of 640.74 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[5-fluoro-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3,3-dimethyl-1-oxo-4-sulfonyl-5H-isoindole-2-carboxylate is sourced from PubChem (CID 171062788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).