1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-methyl-3-(3-methylphenyl)urea

C22H21N5OS — CID 6539979

IUPAC1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-methyl-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N(C)c2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C22H21N5OS/c1-13-5-4-6-16(11-13)26-22(28)27(3)17-9-7-15(8-10-17)18-14(2)29-21-19(18)20(23)24-12-25-21/h4-12H,1-3H3,(H,26,28)(H2,23,24,25)
InChIKeyZWLGJBWBMJLKSB-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.23
Rot. Bonds3

About 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-methyl-3-(3-methylphenyl)urea

1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-methyl-3-(3-methylphenyl)urea (PubChem CID 6539979) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-methyl-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-methyl-3-(3-methylphenyl)urea
PubChem CID6539979
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-methyl-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N(C)c2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C22H21N5OS/c1-13-5-4-6-16(11-13)26-22(28)27(3)17-9-7-15(8-10-17)18-14(2)29-21-19(18)20(23)24-12-25-21/h4-12H,1-3H3,(H,26,28)(H2,23,24,25)
InChIKeyZWLGJBWBMJLKSB-UHFFFAOYSA-N
XLogP5.23
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-methyl-3-(3-methylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-methyl-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-methyl-3-(3-methylphenyl)urea (CID 6539979) is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-methyl-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-methyl-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-methyl-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)N(C)c2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-methyl-3-(3-methylphenyl)urea?
The InChIKey is ZWLGJBWBMJLKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-13-5-4-6-16(11-13)26-22(28)27(3)17-9-7-15(8-10-17)18-14(2)29-21-19(18)20(23)24-12-25-21/h4-12H,1-3H3,(H,26,28)(H2,23,24,25).
What are the key properties of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-methyl-3-(3-methylphenyl)urea?
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-methyl-3-(3-methylphenyl)urea has a molecular weight of 403.51 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-methyl-3-(3-methylphenyl)urea is sourced from PubChem (CID 6539979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).