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

C26H19F3N6OS — CID 69062988

IUPAC1-[4-[4-amino-6-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2sc(Cc3ccncc3)c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C26H19F3N6OS/c27-26(28,29)17-2-1-3-19(13-17)35-25(36)34-18-6-4-16(5-7-18)21-20(12-15-8-10-31-11-9-15)37-24-22(21)23(30)32-14-33-24/h1-11,13-14H,12H2,(H2,30,32,33)(H2,34,35,36)
InChIKeySNQZOIVQUFQPNL-UHFFFAOYSA-N
MW520.54 g/mol
LogP6.59
Rot. Bonds5

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

1-[4-[4-amino-6-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 69062988) has the molecular formula C26H19F3N6OS and a molecular weight of 520.54 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID69062988
Molecular FormulaC26H19F3N6OS
Molecular Weight520.54 g/mol
Exact Mass520.13
IUPAC Name1-[4-[4-amino-6-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2sc(Cc3ccncc3)c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C26H19F3N6OS/c27-26(28,29)17-2-1-3-19(13-17)35-25(36)34-18-6-4-16(5-7-18)21-20(12-15-8-10-31-11-9-15)37-24-22(21)23(30)32-14-33-24/h1-11,13-14H,12H2,(H2,30,32,33)(H2,34,35,36)
InChIKeySNQZOIVQUFQPNL-UHFFFAOYSA-N
XLogP6.59
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 56.59
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-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-6-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 69062988) is 1-[4-[4-amino-6-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-6-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-6-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Nc1ncnc2sc(Cc3ccncc3)c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12.
What is the InChIKey of 1-[4-[4-amino-6-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is SNQZOIVQUFQPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6OS/c27-26(28,29)17-2-1-3-19(13-17)35-25(36)34-18-6-4-16(5-7-18)21-20(12-15-8-10-31-11-9-15)37-24-22(21)23(30)32-14-33-24/h1-11,13-14H,12H2,(H2,30,32,33)(H2,34,35,36).
What are the key properties of 1-[4-[4-amino-6-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-6-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 520.54 g/mol, XLogP of 6.59, 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-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 69062988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).