2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide

C25H23FN4O3S — CID 162676896

IUPAC2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide
SMILESCOc1ccccc1-c1csc2cnc(Nc3ccc(C(=O)NC4CCOCC4)c(F)c3)nc12
InChIInChI=1S/C25H23FN4O3S/c1-32-21-5-3-2-4-17(21)19-14-34-22-13-27-25(30-23(19)22)29-16-6-7-18(20(26)12-16)24(31)28-15-8-10-33-11-9-15/h2-7,12-15H,8-11H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyMEHAUZCQWPDUKE-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.16
Rot. Bonds6

About 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide

2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide (PubChem CID 162676896) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide
PubChem CID162676896
Molecular FormulaC25H23FN4O3S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC Name2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide
SMILESCOc1ccccc1-c1csc2cnc(Nc3ccc(C(=O)NC4CCOCC4)c(F)c3)nc12
InChIInChI=1S/C25H23FN4O3S/c1-32-21-5-3-2-4-17(21)19-14-34-22-13-27-25(30-23(19)22)29-16-6-7-18(20(26)12-16)24(31)28-15-8-10-33-11-9-15/h2-7,12-15H,8-11H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyMEHAUZCQWPDUKE-UHFFFAOYSA-N
XLogP5.16
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide?
The IUPAC name of 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide (CID 162676896) is 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide?
The canonical SMILES for 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide is COc1ccccc1-c1csc2cnc(Nc3ccc(C(=O)NC4CCOCC4)c(F)c3)nc12.
What is the InChIKey of 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide?
The InChIKey is MEHAUZCQWPDUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3S/c1-32-21-5-3-2-4-17(21)19-14-34-22-13-27-25(30-23(19)22)29-16-6-7-18(20(26)12-16)24(31)28-15-8-10-33-11-9-15/h2-7,12-15H,8-11H2,1H3,(H,28,31)(H,27,29,30).
What are the key properties of 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide?
2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide has a molecular weight of 478.55 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 162676896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).