tert-butyl 4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate

C21H32N6O2S — CID 166673485

IUPACtert-butyl 4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate
SMILESCSc1nc2c(c(N3CCN(C)[C@@H](CC#N)C3)n1)CCCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H32N6O2S/c1-21(2,3)29-20(28)27-10-6-7-16-17(14-27)23-19(30-5)24-18(16)26-12-11-25(4)15(13-26)8-9-22/h15H,6-8,10-14H2,1-5H3/t15-/m0/s1
InChIKeyWLISMGZNMOZMBX-HNNXBMFYSA-N
MW432.59 g/mol
LogP2.92
Rot. Bonds3

About tert-butyl 4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate

tert-butyl 4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate (PubChem CID 166673485) has the molecular formula C21H32N6O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate
PubChem CID166673485
Molecular FormulaC21H32N6O2S
Molecular Weight432.59 g/mol
Exact Mass432.23
IUPAC Nametert-butyl 4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate
SMILESCSc1nc2c(c(N3CCN(C)[C@@H](CC#N)C3)n1)CCCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H32N6O2S/c1-21(2,3)29-20(28)27-10-6-7-16-17(14-27)23-19(30-5)24-18(16)26-12-11-25(4)15(13-26)8-9-22/h15H,6-8,10-14H2,1-5H3/t15-/m0/s1
InChIKeyWLISMGZNMOZMBX-HNNXBMFYSA-N
XLogP2.92
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate?
The IUPAC name of tert-butyl 4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate (CID 166673485) is tert-butyl 4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate?
The canonical SMILES for tert-butyl 4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate is CSc1nc2c(c(N3CCN(C)[C@@H](CC#N)C3)n1)CCCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate?
The InChIKey is WLISMGZNMOZMBX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H32N6O2S/c1-21(2,3)29-20(28)27-10-6-7-16-17(14-27)23-19(30-5)24-18(16)26-12-11-25(4)15(13-26)8-9-22/h15H,6-8,10-14H2,1-5H3/t15-/m0/s1.
What are the key properties of tert-butyl 4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate?
tert-butyl 4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate has a molecular weight of 432.59 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S)-3-(cyanomethyl)-4-methylpiperazin-1-yl]-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate is sourced from PubChem (CID 166673485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).