2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-pyridin-2-ylethanone

C28H20N6OS — CID 147605330

IUPAC2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-pyridin-2-ylethanone
SMILESO=C(Cc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3sccc3n2)c1)c1ccccn1
InChIInChI=1S/C28H20N6OS/c35-25(23-6-1-2-12-29-23)15-18-4-3-5-20(14-18)27-33-24-11-13-36-26(24)28(34-27)32-22-9-7-19(8-10-22)21-16-30-31-17-21/h1-14,16-17H,15H2,(H,30,31)(H,32,33,34)
InChIKeyGAYHZQMYNNPYFJ-UHFFFAOYSA-N
MW488.58 g/mol
LogP6.31
Rot. Bonds7

About 2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-pyridin-2-ylethanone

2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-pyridin-2-ylethanone (PubChem CID 147605330) has the molecular formula C28H20N6OS and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-pyridin-2-ylethanone.

Molecular Properties

Compound Name2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-pyridin-2-ylethanone
PubChem CID147605330
Molecular FormulaC28H20N6OS
Molecular Weight488.58 g/mol
Exact Mass488.14
IUPAC Name2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-pyridin-2-ylethanone
SMILESO=C(Cc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3sccc3n2)c1)c1ccccn1
InChIInChI=1S/C28H20N6OS/c35-25(23-6-1-2-12-29-23)15-18-4-3-5-20(14-18)27-33-24-11-13-36-26(24)28(34-27)32-22-9-7-19(8-10-22)21-16-30-31-17-21/h1-14,16-17H,15H2,(H,30,31)(H,32,33,34)
InChIKeyGAYHZQMYNNPYFJ-UHFFFAOYSA-N
XLogP6.31
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-pyridin-2-ylethanone?
The IUPAC name of 2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-pyridin-2-ylethanone (CID 147605330) is 2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-pyridin-2-ylethanone.
What is the SMILES notation for 2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-pyridin-2-ylethanone?
The canonical SMILES for 2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-pyridin-2-ylethanone is O=C(Cc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3sccc3n2)c1)c1ccccn1.
What is the InChIKey of 2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-pyridin-2-ylethanone?
The InChIKey is GAYHZQMYNNPYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6OS/c35-25(23-6-1-2-12-29-23)15-18-4-3-5-20(14-18)27-33-24-11-13-36-26(24)28(34-27)32-22-9-7-19(8-10-22)21-16-30-31-17-21/h1-14,16-17H,15H2,(H,30,31)(H,32,33,34).
What are the key properties of 2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-pyridin-2-ylethanone?
2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-pyridin-2-ylethanone has a molecular weight of 488.58 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-pyridin-2-ylethanone is sourced from PubChem (CID 147605330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).