tert-butyl N-[[1-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]triazol-4-yl]methyl]carbamate

C23H28N8O3S — CID 138633000

IUPACtert-butyl N-[[1-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]triazol-4-yl]methyl]carbamate
SMILESCSc1ncc2c(n1)N(C)CCN(c1cccc(-n3cc(CNC(=O)OC(C)(C)C)nn3)c1)C2=O
InChIInChI=1S/C23H28N8O3S/c1-23(2,3)34-22(33)25-12-15-14-31(28-27-15)17-8-6-7-16(11-17)30-10-9-29(4)19-18(20(30)32)13-24-21(26-19)35-5/h6-8,11,13-14H,9-10,12H2,1-5H3,(H,25,33)
InChIKeyGSSZWUZVGUBOMJ-UHFFFAOYSA-N
MW496.60 g/mol
LogP2.90
Rot. Bonds5

About tert-butyl N-[[1-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]triazol-4-yl]methyl]carbamate

tert-butyl N-[[1-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]triazol-4-yl]methyl]carbamate (PubChem CID 138633000) has the molecular formula C23H28N8O3S and a molecular weight of 496.60 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]triazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]triazol-4-yl]methyl]carbamate
PubChem CID138633000
Molecular FormulaC23H28N8O3S
Molecular Weight496.60 g/mol
Exact Mass496.20
IUPAC Nametert-butyl N-[[1-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]triazol-4-yl]methyl]carbamate
SMILESCSc1ncc2c(n1)N(C)CCN(c1cccc(-n3cc(CNC(=O)OC(C)(C)C)nn3)c1)C2=O
InChIInChI=1S/C23H28N8O3S/c1-23(2,3)34-22(33)25-12-15-14-31(28-27-15)17-8-6-7-16(11-17)30-10-9-29(4)19-18(20(30)32)13-24-21(26-19)35-5/h6-8,11,13-14H,9-10,12H2,1-5H3,(H,25,33)
InChIKeyGSSZWUZVGUBOMJ-UHFFFAOYSA-N
XLogP2.90
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[[1-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]triazol-4-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]triazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]triazol-4-yl]methyl]carbamate (CID 138633000) is tert-butyl N-[[1-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]triazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]triazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]triazol-4-yl]methyl]carbamate is CSc1ncc2c(n1)N(C)CCN(c1cccc(-n3cc(CNC(=O)OC(C)(C)C)nn3)c1)C2=O.
What is the InChIKey of tert-butyl N-[[1-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]triazol-4-yl]methyl]carbamate?
The InChIKey is GSSZWUZVGUBOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O3S/c1-23(2,3)34-22(33)25-12-15-14-31(28-27-15)17-8-6-7-16(11-17)30-10-9-29(4)19-18(20(30)32)13-24-21(26-19)35-5/h6-8,11,13-14H,9-10,12H2,1-5H3,(H,25,33).
What are the key properties of tert-butyl N-[[1-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]triazol-4-yl]methyl]carbamate?
tert-butyl N-[[1-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]triazol-4-yl]methyl]carbamate has a molecular weight of 496.60 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]triazol-4-yl]methyl]carbamate is sourced from PubChem (CID 138633000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).