1-[4-[4-amino-6-[[4-(dimethylamino)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-ethylphenyl)urea

C30H30N6OS — CID 69062002

IUPAC1-[4-[4-amino-6-[[4-(dimethylamino)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-ethylphenyl)urea
SMILESCCc1cccc(NC(=O)Nc2ccc(-c3c(Cc4ccc(N(C)C)cc4)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C30H30N6OS/c1-4-19-6-5-7-23(16-19)35-30(37)34-22-12-10-21(11-13-22)26-25(38-29-27(26)28(31)32-18-33-29)17-20-8-14-24(15-9-20)36(2)3/h5-16,18H,4,17H2,1-3H3,(H2,31,32,33)(H2,34,35,37)
InChIKeyQKOKRTWMLLLNIY-UHFFFAOYSA-N
MW522.68 g/mol
LogP6.80
Rot. Bonds7

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

1-[4-[4-amino-6-[[4-(dimethylamino)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-ethylphenyl)urea (PubChem CID 69062002) has the molecular formula C30H30N6OS and a molecular weight of 522.68 g/mol. Its IUPAC name is 1-[4-[4-amino-6-[[4-(dimethylamino)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-ethylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-[[4-(dimethylamino)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-ethylphenyl)urea
PubChem CID69062002
Molecular FormulaC30H30N6OS
Molecular Weight522.68 g/mol
Exact Mass522.22
IUPAC Name1-[4-[4-amino-6-[[4-(dimethylamino)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-ethylphenyl)urea
SMILESCCc1cccc(NC(=O)Nc2ccc(-c3c(Cc4ccc(N(C)C)cc4)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C30H30N6OS/c1-4-19-6-5-7-23(16-19)35-30(37)34-22-12-10-21(11-13-22)26-25(38-29-27(26)28(31)32-18-33-29)17-20-8-14-24(15-9-20)36(2)3/h5-16,18H,4,17H2,1-3H3,(H2,31,32,33)(H2,34,35,37)
InChIKeyQKOKRTWMLLLNIY-UHFFFAOYSA-N
XLogP6.80
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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

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

Launch Full Analysis

Related Compounds

1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
CID 6540015
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-ethylphenyl)urea
CID 69056231
1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-hydroxy-4-methylphenyl)urea
CID 69062505
1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylsulfanylphenyl)urea
CID 69056645
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea;isocyanic acid
CID 172778182
1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-morpholin-4-ylphenyl)urea
CID 69058929
N-[4-[4-amino-6-(2-hydroxyethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-2-(3-methylphenyl)acetamide
CID 69055065
5-(4-aminophenyl)-6-[2-[4-(dimethylamino)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 69057953
N-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)prop-2-enamide
CID 69058758
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-chloro-4-methylphenyl)urea
CID 69053394
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-fluorophenyl)urea
CID 6539995
3-[4-amino-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]propanamide
CID 69062279

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-[[4-(dimethylamino)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-ethylphenyl)urea?
The IUPAC name of 1-[4-[4-amino-6-[[4-(dimethylamino)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-ethylphenyl)urea (CID 69062002) is 1-[4-[4-amino-6-[[4-(dimethylamino)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-ethylphenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-6-[[4-(dimethylamino)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-ethylphenyl)urea?
The canonical SMILES for 1-[4-[4-amino-6-[[4-(dimethylamino)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-ethylphenyl)urea is CCc1cccc(NC(=O)Nc2ccc(-c3c(Cc4ccc(N(C)C)cc4)sc4ncnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-[4-amino-6-[[4-(dimethylamino)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-ethylphenyl)urea?
The InChIKey is QKOKRTWMLLLNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6OS/c1-4-19-6-5-7-23(16-19)35-30(37)34-22-12-10-21(11-13-22)26-25(38-29-27(26)28(31)32-18-33-29)17-20-8-14-24(15-9-20)36(2)3/h5-16,18H,4,17H2,1-3H3,(H2,31,32,33)(H2,34,35,37).
What are the key properties of 1-[4-[4-amino-6-[[4-(dimethylamino)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-ethylphenyl)urea?
1-[4-[4-amino-6-[[4-(dimethylamino)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-ethylphenyl)urea has a molecular weight of 522.68 g/mol, XLogP of 6.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-[[4-(dimethylamino)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-ethylphenyl)urea is sourced from PubChem (CID 69062002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).