5-methyl-3-[[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole

C17H25N7O — CID 134220647

IUPAC5-methyl-3-[[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1nc(CN2CCCN(c3ncnc4c3CN(C)CC4)CC2)no1
InChIInChI=1S/C17H25N7O/c1-13-20-16(21-25-13)11-23-5-3-6-24(9-8-23)17-14-10-22(2)7-4-15(14)18-12-19-17/h12H,3-11H2,1-2H3
InChIKeyINCWKYMPXYCIRC-UHFFFAOYSA-N
MW343.44 g/mol
LogP0.87
Rot. Bonds3

About 5-methyl-3-[[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole

5-methyl-3-[[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 134220647) has the molecular formula C17H25N7O and a molecular weight of 343.44 g/mol. Its IUPAC name is 5-methyl-3-[[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-[[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID134220647
Molecular FormulaC17H25N7O
Molecular Weight343.44 g/mol
Exact Mass343.21
IUPAC Name5-methyl-3-[[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1nc(CN2CCCN(c3ncnc4c3CN(C)CC4)CC2)no1
InChIInChI=1S/C17H25N7O/c1-13-20-16(21-25-13)11-23-5-3-6-24(9-8-23)17-14-10-22(2)7-4-15(14)18-12-19-17/h12H,3-11H2,1-2H3
InChIKeyINCWKYMPXYCIRC-UHFFFAOYSA-N
XLogP0.87
TPSA74.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-methyl-3-[[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-[[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (CID 134220647) is 5-methyl-3-[[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-[[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-[[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is Cc1nc(CN2CCCN(c3ncnc4c3CN(C)CC4)CC2)no1.
What is the InChIKey of 5-methyl-3-[[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is INCWKYMPXYCIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O/c1-13-20-16(21-25-13)11-23-5-3-6-24(9-8-23)17-14-10-22(2)7-4-15(14)18-12-19-17/h12H,3-11H2,1-2H3.
What are the key properties of 5-methyl-3-[[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
5-methyl-3-[[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 343.44 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 134220647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).