4-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidine

C19H22N4OS — CID 28848315

IUPAC4-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidine
SMILESCOc1ccc(-c2c(C)sc3ncnc(N4CCCNCC4)c23)cc1
InChIInChI=1S/C19H22N4OS/c1-13-16(14-4-6-15(24-2)7-5-14)17-18(21-12-22-19(17)25-13)23-10-3-8-20-9-11-23/h4-7,12,20H,3,8-11H2,1-2H3
InChIKeyBWOFLDVFZPABJB-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.48
Rot. Bonds3

About 4-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidine

4-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidine (PubChem CID 28848315) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidine
PubChem CID28848315
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name4-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidine
SMILESCOc1ccc(-c2c(C)sc3ncnc(N4CCCNCC4)c23)cc1
InChIInChI=1S/C19H22N4OS/c1-13-16(14-4-6-15(24-2)7-5-14)17-18(21-12-22-19(17)25-13)23-10-3-8-20-9-11-23/h4-7,12,20H,3,8-11H2,1-2H3
InChIKeyBWOFLDVFZPABJB-UHFFFAOYSA-N
XLogP3.48
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidine (CID 28848315) is 4-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidine is COc1ccc(-c2c(C)sc3ncnc(N4CCCNCC4)c23)cc1.
What is the InChIKey of 4-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidine?
The InChIKey is BWOFLDVFZPABJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-13-16(14-4-6-15(24-2)7-5-14)17-18(21-12-22-19(17)25-13)23-10-3-8-20-9-11-23/h4-7,12,20H,3,8-11H2,1-2H3.
What are the key properties of 4-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidine?
4-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidine has a molecular weight of 354.48 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 28848315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).