but-2-yne;1-methyl-8-piperazin-1-yl-2-(1,4-thiazepan-4-yl)-7H-purin-6-one

C19H29N7OS — CID 142878119

IUPACbut-2-yne;1-methyl-8-piperazin-1-yl-2-(1,4-thiazepan-4-yl)-7H-purin-6-one
SMILESCC#CC.Cn1c(N2CCCSCC2)nc2nc(N3CCNCC3)[nH]c2c1=O
InChIInChI=1S/C15H23N7OS.C4H6/c1-20-13(23)11-12(18-14(17-11)21-6-3-16-4-7-21)19-15(20)22-5-2-9-24-10-8-22;1-3-4-2/h16H,2-10H2,1H3,(H,17,18);1-2H3
InChIKeyKLJQUNLJQIZUAZ-UHFFFAOYSA-N
MW403.56 g/mol
LogP1.04
Rot. Bonds2

About but-2-yne;1-methyl-8-piperazin-1-yl-2-(1,4-thiazepan-4-yl)-7H-purin-6-one

but-2-yne;1-methyl-8-piperazin-1-yl-2-(1,4-thiazepan-4-yl)-7H-purin-6-one (PubChem CID 142878119) has the molecular formula C19H29N7OS and a molecular weight of 403.56 g/mol. Its IUPAC name is but-2-yne;1-methyl-8-piperazin-1-yl-2-(1,4-thiazepan-4-yl)-7H-purin-6-one.

Molecular Properties

Compound Namebut-2-yne;1-methyl-8-piperazin-1-yl-2-(1,4-thiazepan-4-yl)-7H-purin-6-one
PubChem CID142878119
Molecular FormulaC19H29N7OS
Molecular Weight403.56 g/mol
Exact Mass403.22
IUPAC Namebut-2-yne;1-methyl-8-piperazin-1-yl-2-(1,4-thiazepan-4-yl)-7H-purin-6-one
SMILESCC#CC.Cn1c(N2CCCSCC2)nc2nc(N3CCNCC3)[nH]c2c1=O
InChIInChI=1S/C15H23N7OS.C4H6/c1-20-13(23)11-12(18-14(17-11)21-6-3-16-4-7-21)19-15(20)22-5-2-9-24-10-8-22;1-3-4-2/h16H,2-10H2,1H3,(H,17,18);1-2H3
InChIKeyKLJQUNLJQIZUAZ-UHFFFAOYSA-N
XLogP1.04
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-yne;1-methyl-8-piperazin-1-yl-2-(1,4-thiazepan-4-yl)-7H-purin-6-one?
The IUPAC name of but-2-yne;1-methyl-8-piperazin-1-yl-2-(1,4-thiazepan-4-yl)-7H-purin-6-one (CID 142878119) is but-2-yne;1-methyl-8-piperazin-1-yl-2-(1,4-thiazepan-4-yl)-7H-purin-6-one.
What is the SMILES notation for but-2-yne;1-methyl-8-piperazin-1-yl-2-(1,4-thiazepan-4-yl)-7H-purin-6-one?
The canonical SMILES for but-2-yne;1-methyl-8-piperazin-1-yl-2-(1,4-thiazepan-4-yl)-7H-purin-6-one is CC#CC.Cn1c(N2CCCSCC2)nc2nc(N3CCNCC3)[nH]c2c1=O.
What is the InChIKey of but-2-yne;1-methyl-8-piperazin-1-yl-2-(1,4-thiazepan-4-yl)-7H-purin-6-one?
The InChIKey is KLJQUNLJQIZUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7OS.C4H6/c1-20-13(23)11-12(18-14(17-11)21-6-3-16-4-7-21)19-15(20)22-5-2-9-24-10-8-22;1-3-4-2/h16H,2-10H2,1H3,(H,17,18);1-2H3.
What are the key properties of but-2-yne;1-methyl-8-piperazin-1-yl-2-(1,4-thiazepan-4-yl)-7H-purin-6-one?
but-2-yne;1-methyl-8-piperazin-1-yl-2-(1,4-thiazepan-4-yl)-7H-purin-6-one has a molecular weight of 403.56 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne;1-methyl-8-piperazin-1-yl-2-(1,4-thiazepan-4-yl)-7H-purin-6-one is sourced from PubChem (CID 142878119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).