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

C26H21FN6OS — CID 69057293

IUPAC1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3c(Cc4cccnc4)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C26H21FN6OS/c1-15-4-9-19(27)20(11-15)33-26(34)32-18-7-5-17(6-8-18)22-21(12-16-3-2-10-29-13-16)35-25-23(22)24(28)30-14-31-25/h2-11,13-14H,12H2,1H3,(H2,28,30,31)(H2,32,33,34)
InChIKeyLHOIMHPTDDBVNQ-UHFFFAOYSA-N
MW484.56 g/mol
LogP6.02
Rot. Bonds5

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

1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 69057293) has the molecular formula C26H21FN6OS and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
PubChem CID69057293
Molecular FormulaC26H21FN6OS
Molecular Weight484.56 g/mol
Exact Mass484.15
IUPAC Name1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3c(Cc4cccnc4)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C26H21FN6OS/c1-15-4-9-19(27)20(11-15)33-26(34)32-18-7-5-17(6-8-18)22-21(12-16-3-2-10-29-13-16)35-25-23(22)24(28)30-14-31-25/h2-11,13-14H,12H2,1H3,(H2,28,30,31)(H2,32,33,34)
InChIKeyLHOIMHPTDDBVNQ-UHFFFAOYSA-N
XLogP6.02
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 56.02
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-(2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea (CID 69057293) is 1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(2-fluoro-5-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-(2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea is Cc1ccc(F)c(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-(2-fluoro-5-methylphenyl)urea?
The InChIKey is LHOIMHPTDDBVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6OS/c1-15-4-9-19(27)20(11-15)33-26(34)32-18-7-5-17(6-8-18)22-21(12-16-3-2-10-29-13-16)35-25-23(22)24(28)30-14-31-25/h2-11,13-14H,12H2,1H3,(H2,28,30,31)(H2,32,33,34).
What are the key properties of 1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 484.56 g/mol, XLogP of 6.02, 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-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 69057293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).