tert-butyl 4-[1-[5-(2-cyanophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carbonyl]piperazine-1-carboxylate

C30H30N6O3S — CID 118666152

IUPACtert-butyl 4-[1-[5-(2-cyanophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carbonyl]piperazine-1-carboxylate
SMILESCSc1cn(-c2ncc(-c3ccccc3C#N)cn2)c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)ccc12
InChIInChI=1S/C30H30N6O3S/c1-30(2,3)39-29(38)35-13-11-34(12-14-35)27(37)20-9-10-24-25(15-20)36(19-26(24)40-4)28-32-17-22(18-33-28)23-8-6-5-7-21(23)16-31/h5-10,15,17-19H,11-14H2,1-4H3
InChIKeyXJZOGWHAMNXJSD-UHFFFAOYSA-N
MW554.68 g/mol
LogP5.37
Rot. Bonds4

About tert-butyl 4-[1-[5-(2-cyanophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[1-[5-(2-cyanophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carbonyl]piperazine-1-carboxylate (PubChem CID 118666152) has the molecular formula C30H30N6O3S and a molecular weight of 554.68 g/mol. Its IUPAC name is tert-butyl 4-[1-[5-(2-cyanophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[5-(2-cyanophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carbonyl]piperazine-1-carboxylate
PubChem CID118666152
Molecular FormulaC30H30N6O3S
Molecular Weight554.68 g/mol
Exact Mass554.21
IUPAC Nametert-butyl 4-[1-[5-(2-cyanophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carbonyl]piperazine-1-carboxylate
SMILESCSc1cn(-c2ncc(-c3ccccc3C#N)cn2)c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)ccc12
InChIInChI=1S/C30H30N6O3S/c1-30(2,3)39-29(38)35-13-11-34(12-14-35)27(37)20-9-10-24-25(15-20)36(19-26(24)40-4)28-32-17-22(18-33-28)23-8-6-5-7-21(23)16-31/h5-10,15,17-19H,11-14H2,1-4H3
InChIKeyXJZOGWHAMNXJSD-UHFFFAOYSA-N
XLogP5.37
TPSA104.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.68
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[1-[5-(2-cyanophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

[1-[5-(2-chlorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-morpholin-4-ylmethanone
CID 118666113
methyl 3-[2-[3-methylsulfanyl-6-(morpholine-4-carbonyl)indol-1-yl]pyrimidin-5-yl]benzoate;hydrate
CID 144998532
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylindol-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 118671727
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone;hydrate
CID 144998466
tert-butyl 4-[[4-(2-cyanophenyl)phenyl]methyl]piperazine-1-carboxylate
CID 16740697
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-thiomorpholin-4-ylmethanone
CID 118676837
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 118676917
3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid
CID 118946250
tert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane
CID 164553944
6-[2-[3-methylsulfinyl-6-(morpholine-4-carbonyl)indol-1-yl]pyrimidin-5-yl]pyridine-2-carbonitrile
CID 118671997
tert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate
CID 66818611
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[5-(2-cyanophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[5-(2-cyanophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carbonyl]piperazine-1-carboxylate (CID 118666152) is tert-butyl 4-[1-[5-(2-cyanophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[5-(2-cyanophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[5-(2-cyanophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carbonyl]piperazine-1-carboxylate is CSc1cn(-c2ncc(-c3ccccc3C#N)cn2)c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)ccc12.
What is the InChIKey of tert-butyl 4-[1-[5-(2-cyanophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carbonyl]piperazine-1-carboxylate?
The InChIKey is XJZOGWHAMNXJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3S/c1-30(2,3)39-29(38)35-13-11-34(12-14-35)27(37)20-9-10-24-25(15-20)36(19-26(24)40-4)28-32-17-22(18-33-28)23-8-6-5-7-21(23)16-31/h5-10,15,17-19H,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[1-[5-(2-cyanophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[5-(2-cyanophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carbonyl]piperazine-1-carboxylate has a molecular weight of 554.68 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[5-(2-cyanophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 118666152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).