tert-butyl 7-cyano-5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate

C28H27FN6O2 — CID 138580656

IUPACtert-butyl 7-cyano-5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2cc(-c3ccnc(Nc4cc(F)cc5[nH]ccc45)n3)cc(C#N)c21
InChIInChI=1S/C28H27FN6O2/c1-27(2,3)37-26(36)35-15-28(4,5)20-11-16(10-17(14-30)24(20)35)21-7-9-32-25(33-21)34-23-13-18(29)12-22-19(23)6-8-31-22/h6-13,31H,15H2,1-5H3,(H,32,33,34)
InChIKeyLEBFFVGJFLXWLH-UHFFFAOYSA-N
MW498.56 g/mol
LogP6.41
Rot. Bonds3

About tert-butyl 7-cyano-5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate

tert-butyl 7-cyano-5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate (PubChem CID 138580656) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is tert-butyl 7-cyano-5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-cyano-5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate
PubChem CID138580656
Molecular FormulaC28H27FN6O2
Molecular Weight498.56 g/mol
Exact Mass498.22
IUPAC Nametert-butyl 7-cyano-5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2cc(-c3ccnc(Nc4cc(F)cc5[nH]ccc45)n3)cc(C#N)c21
InChIInChI=1S/C28H27FN6O2/c1-27(2,3)37-26(36)35-15-28(4,5)20-11-16(10-17(14-30)24(20)35)21-7-9-32-25(33-21)34-23-13-18(29)12-22-19(23)6-8-31-22/h6-13,31H,15H2,1-5H3,(H,32,33,34)
InChIKeyLEBFFVGJFLXWLH-UHFFFAOYSA-N
XLogP6.41
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-cyano-5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 56646418
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carbonitrile
CID 164611838
1-(2-{4-[1-(4-Fluoro-phenyl)-5-pyrimidin-5-yl-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 10972931
1-(2-{4-[1-(4-Fluoro-phenyl)-5-pyrimidin-2-yl-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 11145333
3-(4-(4-(4-(Trifluoromethyl)pyrimidin-2-yl)piperazin-1-yl)butyl)-1H-indole-5-carbonitrile
CID 90646599
4-(5-cyano-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-ylamino)-N-ethylpiperidine-1-carboxamide
CID 44440161
4-[[4-[4-(1H-indol-7-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 166626394
(4S)-3-[2-[1-(1H-indol-5-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489867
US9796708, Example 897
CID 90419868
5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile
CID 138580935
US20230295130, Example T-163
CID 169058651
US20230295130, Example T-153
CID 169058654

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-cyano-5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl 7-cyano-5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate (CID 138580656) is tert-butyl 7-cyano-5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-cyano-5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 7-cyano-5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C)c2cc(-c3ccnc(Nc4cc(F)cc5[nH]ccc45)n3)cc(C#N)c21.
What is the InChIKey of tert-butyl 7-cyano-5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate?
The InChIKey is LEBFFVGJFLXWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O2/c1-27(2,3)37-26(36)35-15-28(4,5)20-11-16(10-17(14-30)24(20)35)21-7-9-32-25(33-21)34-23-13-18(29)12-22-19(23)6-8-31-22/h6-13,31H,15H2,1-5H3,(H,32,33,34).
What are the key properties of tert-butyl 7-cyano-5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate?
tert-butyl 7-cyano-5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate has a molecular weight of 498.56 g/mol, XLogP of 6.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-cyano-5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate is sourced from PubChem (CID 138580656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).