1-[4-(4-amino-7-pyrimidin-5-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea

C25H20N6OS — CID 11430894

IUPAC1-[4-(4-amino-7-pyrimidin-5-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cncnc5)cnc(N)c34)cc2)c1
InChIInChI=1S/C25H20N6OS/c1-15-3-2-4-19(9-15)31-25(32)30-18-7-5-16(6-8-18)21-13-33-23-20(12-29-24(26)22(21)23)17-10-27-14-28-11-17/h2-14H,1H3,(H2,26,29)(H2,30,31,32)
InChIKeySBXVZMIZJGLIRS-UHFFFAOYSA-N
MW452.54 g/mol
LogP5.95
Rot. Bonds4

About 1-[4-(4-amino-7-pyrimidin-5-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea

1-[4-(4-amino-7-pyrimidin-5-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea (PubChem CID 11430894) has the molecular formula C25H20N6OS and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-[4-(4-amino-7-pyrimidin-5-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-7-pyrimidin-5-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea
PubChem CID11430894
Molecular FormulaC25H20N6OS
Molecular Weight452.54 g/mol
Exact Mass452.14
IUPAC Name1-[4-(4-amino-7-pyrimidin-5-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cncnc5)cnc(N)c34)cc2)c1
InChIInChI=1S/C25H20N6OS/c1-15-3-2-4-19(9-15)31-25(32)30-18-7-5-16(6-8-18)21-13-33-23-20(12-29-24(26)22(21)23)17-10-27-14-28-11-17/h2-14H,1H3,(H2,26,29)(H2,30,31,32)
InChIKeySBXVZMIZJGLIRS-UHFFFAOYSA-N
XLogP5.95
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-pyrimidin-5-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-(4-amino-7-pyrimidin-5-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea (CID 11430894) is 1-[4-(4-amino-7-pyrimidin-5-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-7-pyrimidin-5-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-(4-amino-7-pyrimidin-5-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cncnc5)cnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-(4-amino-7-pyrimidin-5-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea?
The InChIKey is SBXVZMIZJGLIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6OS/c1-15-3-2-4-19(9-15)31-25(32)30-18-7-5-16(6-8-18)21-13-33-23-20(12-29-24(26)22(21)23)17-10-27-14-28-11-17/h2-14H,1H3,(H2,26,29)(H2,30,31,32).
What are the key properties of 1-[4-(4-amino-7-pyrimidin-5-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea?
1-[4-(4-amino-7-pyrimidin-5-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea has a molecular weight of 452.54 g/mol, XLogP of 5.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-7-pyrimidin-5-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 11430894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).