2-[4-[4-[4-(pyrimidin-2-ylamino)phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid

C24H17N5O2S — CID 71498723

IUPAC2-[4-[4-[4-(pyrimidin-2-ylamino)phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2csc3c(-c4ccc(Nc5ncccn5)cc4)ncnc23)cc1
InChIInChI=1S/C24H17N5O2S/c30-20(31)12-15-2-4-16(5-3-15)19-13-32-23-21(27-14-28-22(19)23)17-6-8-18(9-7-17)29-24-25-10-1-11-26-24/h1-11,13-14H,12H2,(H,30,31)(H,25,26,29)
InChIKeyRFTVVXJABUEPFX-UHFFFAOYSA-N
MW439.50 g/mol
LogP5.19
Rot. Bonds6

About 2-[4-[4-[4-(pyrimidin-2-ylamino)phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid

2-[4-[4-[4-(pyrimidin-2-ylamino)phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid (PubChem CID 71498723) has the molecular formula C24H17N5O2S and a molecular weight of 439.50 g/mol. Its IUPAC name is 2-[4-[4-[4-(pyrimidin-2-ylamino)phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-(pyrimidin-2-ylamino)phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid
PubChem CID71498723
Molecular FormulaC24H17N5O2S
Molecular Weight439.50 g/mol
Exact Mass439.11
IUPAC Name2-[4-[4-[4-(pyrimidin-2-ylamino)phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2csc3c(-c4ccc(Nc5ncccn5)cc4)ncnc23)cc1
InChIInChI=1S/C24H17N5O2S/c30-20(31)12-15-2-4-16(5-3-15)19-13-32-23-21(27-14-28-22(19)23)17-6-8-18(9-7-17)29-24-25-10-1-11-26-24/h1-11,13-14H,12H2,(H,30,31)(H,25,26,29)
InChIKeyRFTVVXJABUEPFX-UHFFFAOYSA-N
XLogP5.19
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(pyrimidin-2-ylamino)phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-(pyrimidin-2-ylamino)phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid (CID 71498723) is 2-[4-[4-[4-(pyrimidin-2-ylamino)phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-(pyrimidin-2-ylamino)phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-(pyrimidin-2-ylamino)phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid is O=C(O)Cc1ccc(-c2csc3c(-c4ccc(Nc5ncccn5)cc4)ncnc23)cc1.
What is the InChIKey of 2-[4-[4-[4-(pyrimidin-2-ylamino)phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid?
The InChIKey is RFTVVXJABUEPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O2S/c30-20(31)12-15-2-4-16(5-3-15)19-13-32-23-21(27-14-28-22(19)23)17-6-8-18(9-7-17)29-24-25-10-1-11-26-24/h1-11,13-14H,12H2,(H,30,31)(H,25,26,29).
What are the key properties of 2-[4-[4-[4-(pyrimidin-2-ylamino)phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid?
2-[4-[4-[4-(pyrimidin-2-ylamino)phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid has a molecular weight of 439.50 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(pyrimidin-2-ylamino)phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid is sourced from PubChem (CID 71498723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).