[1-tert-butyl-2-[[6-carbamoyl-5-[(1-methylindol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate

C24H32N8O3 — CID 90308859

IUPAC[1-tert-butyl-2-[[6-carbamoyl-5-[(1-methylindol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate
SMILESCn1ccc2c(Nc3nc(NC4CCCCC4(OC(N)=O)C(C)(C)C)nnc3C(N)=O)cccc21
InChIInChI=1S/C24H32N8O3/c1-23(2,3)24(35-21(26)34)12-6-5-10-17(24)28-22-29-20(18(19(25)33)30-31-22)27-15-8-7-9-16-14(15)11-13-32(16)4/h7-9,11,13,17H,5-6,10,12H2,1-4H3,(H2,25,33)(H2,26,34)(H2,27,28,29,31)
InChIKeyDILXZERRQBOMHV-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.44
Rot. Bonds6

About [1-tert-butyl-2-[[6-carbamoyl-5-[(1-methylindol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate

[1-tert-butyl-2-[[6-carbamoyl-5-[(1-methylindol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate (PubChem CID 90308859) has the molecular formula C24H32N8O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is [1-tert-butyl-2-[[6-carbamoyl-5-[(1-methylindol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate.

Molecular Properties

Compound Name[1-tert-butyl-2-[[6-carbamoyl-5-[(1-methylindol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate
PubChem CID90308859
Molecular FormulaC24H32N8O3
Molecular Weight480.57 g/mol
Exact Mass480.26
IUPAC Name[1-tert-butyl-2-[[6-carbamoyl-5-[(1-methylindol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate
SMILESCn1ccc2c(Nc3nc(NC4CCCCC4(OC(N)=O)C(C)(C)C)nnc3C(N)=O)cccc21
InChIInChI=1S/C24H32N8O3/c1-23(2,3)24(35-21(26)34)12-6-5-10-17(24)28-22-29-20(18(19(25)33)30-31-22)27-15-8-7-9-16-14(15)11-13-32(16)4/h7-9,11,13,17H,5-6,10,12H2,1-4H3,(H2,25,33)(H2,26,34)(H2,27,28,29,31)
InChIKeyDILXZERRQBOMHV-UHFFFAOYSA-N
XLogP3.44
TPSA163.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-2-[[6-carbamoyl-5-[(1-methylindol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate?
The IUPAC name of [1-tert-butyl-2-[[6-carbamoyl-5-[(1-methylindol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate (CID 90308859) is [1-tert-butyl-2-[[6-carbamoyl-5-[(1-methylindol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate.
What is the SMILES notation for [1-tert-butyl-2-[[6-carbamoyl-5-[(1-methylindol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate?
The canonical SMILES for [1-tert-butyl-2-[[6-carbamoyl-5-[(1-methylindol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate is Cn1ccc2c(Nc3nc(NC4CCCCC4(OC(N)=O)C(C)(C)C)nnc3C(N)=O)cccc21.
What is the InChIKey of [1-tert-butyl-2-[[6-carbamoyl-5-[(1-methylindol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate?
The InChIKey is DILXZERRQBOMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O3/c1-23(2,3)24(35-21(26)34)12-6-5-10-17(24)28-22-29-20(18(19(25)33)30-31-22)27-15-8-7-9-16-14(15)11-13-32(16)4/h7-9,11,13,17H,5-6,10,12H2,1-4H3,(H2,25,33)(H2,26,34)(H2,27,28,29,31).
What are the key properties of [1-tert-butyl-2-[[6-carbamoyl-5-[(1-methylindol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate?
[1-tert-butyl-2-[[6-carbamoyl-5-[(1-methylindol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate has a molecular weight of 480.57 g/mol, XLogP of 3.44, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-2-[[6-carbamoyl-5-[(1-methylindol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate is sourced from PubChem (CID 90308859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).