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

C26H22N6OS — CID 6540015

IUPAC1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3c(Cc4cccnc4)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C26H22N6OS/c1-16-4-2-6-20(12-16)32-26(33)31-19-9-7-18(8-10-19)22-21(13-17-5-3-11-28-14-17)34-25-23(22)24(27)29-15-30-25/h2-12,14-15H,13H2,1H3,(H2,27,29,30)(H2,31,32,33)
InChIKeyKNXNQDZKPNJJEY-UHFFFAOYSA-N
MW466.57 g/mol
LogP5.88
Rot. Bonds5

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

1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 6540015) has the molecular formula C26H22N6OS and a molecular weight of 466.57 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
PubChem CID6540015
Molecular FormulaC26H22N6OS
Molecular Weight466.57 g/mol
Exact Mass466.16
IUPAC Name1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3c(Cc4cccnc4)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C26H22N6OS/c1-16-4-2-6-20(12-16)32-26(33)31-19-9-7-18(8-10-19)22-21(13-17-5-3-11-28-14-17)34-25-23(22)24(27)29-15-30-25/h2-12,14-15H,13H2,1H3,(H2,27,29,30)(H2,31,32,33)
InChIKeyKNXNQDZKPNJJEY-UHFFFAOYSA-N
XLogP5.88
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.88
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-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea (CID 6540015) is 1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3c(Cc4cccnc4)sc4ncnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is KNXNQDZKPNJJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6OS/c1-16-4-2-6-20(12-16)32-26(33)31-19-9-7-18(8-10-19)22-21(13-17-5-3-11-28-14-17)34-25-23(22)24(27)29-15-30-25/h2-12,14-15H,13H2,1H3,(H2,27,29,30)(H2,31,32,33).
What are the key properties of 1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea?
1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 466.57 g/mol, XLogP of 5.88, 5 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-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 6540015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).