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

C27H23N5OS — CID 6540014

IUPAC1-[4-(4-amino-6-benzylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3c(Cc4ccccc4)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C27H23N5OS/c1-17-6-5-9-21(14-17)32-27(33)31-20-12-10-19(11-13-20)23-22(15-18-7-3-2-4-8-18)34-26-24(23)25(28)29-16-30-26/h2-14,16H,15H2,1H3,(H2,28,29,30)(H2,31,32,33)
InChIKeyUKVIWMOPJDEZMM-UHFFFAOYSA-N
MW465.58 g/mol
LogP6.48
Rot. Bonds5

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

1-[4-(4-amino-6-benzylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea (PubChem CID 6540014) has the molecular formula C27H23N5OS and a molecular weight of 465.58 g/mol. Its IUPAC name is 1-[4-(4-amino-6-benzylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-6-benzylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea
PubChem CID6540014
Molecular FormulaC27H23N5OS
Molecular Weight465.58 g/mol
Exact Mass465.16
IUPAC Name1-[4-(4-amino-6-benzylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3c(Cc4ccccc4)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C27H23N5OS/c1-17-6-5-9-21(14-17)32-27(33)31-20-12-10-19(11-13-20)23-22(15-18-7-3-2-4-8-18)34-26-24(23)25(28)29-16-30-26/h2-14,16H,15H2,1H3,(H2,28,29,30)(H2,31,32,33)
InChIKeyUKVIWMOPJDEZMM-UHFFFAOYSA-N
XLogP6.48
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6-benzylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-(4-amino-6-benzylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea (CID 6540014) is 1-[4-(4-amino-6-benzylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-6-benzylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-(4-amino-6-benzylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3c(Cc4ccccc4)sc4ncnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-(4-amino-6-benzylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea?
The InChIKey is UKVIWMOPJDEZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5OS/c1-17-6-5-9-21(14-17)32-27(33)31-20-12-10-19(11-13-20)23-22(15-18-7-3-2-4-8-18)34-26-24(23)25(28)29-16-30-26/h2-14,16H,15H2,1H3,(H2,28,29,30)(H2,31,32,33).
What are the key properties of 1-[4-(4-amino-6-benzylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea?
1-[4-(4-amino-6-benzylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea has a molecular weight of 465.58 g/mol, XLogP of 6.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6-benzylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 6540014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).