2-(methoxymethyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine

C20H24N4O3S2 — CID 133278925

IUPAC2-(methoxymethyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine
SMILESCOCc1nc(N2CCCN(S(C)(=O)=O)CC2)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C20H24N4O3S2/c1-27-13-17-21-19(23-9-6-10-24(12-11-23)29(2,25)26)18-16(14-28-20(18)22-17)15-7-4-3-5-8-15/h3-5,7-8,14H,6,9-13H2,1-2H3
InChIKeyLQFLPJBATZHSKR-UHFFFAOYSA-N
MW432.57 g/mol
LogP2.98
Rot. Bonds5

About 2-(methoxymethyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine

2-(methoxymethyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine (PubChem CID 133278925) has the molecular formula C20H24N4O3S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-(methoxymethyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(methoxymethyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine
PubChem CID133278925
Molecular FormulaC20H24N4O3S2
Molecular Weight432.57 g/mol
Exact Mass432.13
IUPAC Name2-(methoxymethyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine
SMILESCOCc1nc(N2CCCN(S(C)(=O)=O)CC2)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C20H24N4O3S2/c1-27-13-17-21-19(23-9-6-10-24(12-11-23)29(2,25)26)18-16(14-28-20(18)22-17)15-7-4-3-5-8-15/h3-5,7-8,14H,6,9-13H2,1-2H3
InChIKeyLQFLPJBATZHSKR-UHFFFAOYSA-N
XLogP2.98
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 2-(methoxymethyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine (CID 133278925) is 2-(methoxymethyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 2-(methoxymethyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 2-(methoxymethyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine is COCc1nc(N2CCCN(S(C)(=O)=O)CC2)c2c(-c3ccccc3)csc2n1.
What is the InChIKey of 2-(methoxymethyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine?
The InChIKey is LQFLPJBATZHSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S2/c1-27-13-17-21-19(23-9-6-10-24(12-11-23)29(2,25)26)18-16(14-28-20(18)22-17)15-7-4-3-5-8-15/h3-5,7-8,14H,6,9-13H2,1-2H3.
What are the key properties of 2-(methoxymethyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine?
2-(methoxymethyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine has a molecular weight of 432.57 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 133278925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).