8-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one

C26H17N7OS — CID 58093747

IUPAC8-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one
SMILESO=c1[nH]ccc2cc(-c3cncnc3)nc(Nc3ccc(-c4csc(-c5cccnc5)n4)cc3)c12
InChIInChI=1S/C26H17N7OS/c34-25-23-17(7-9-30-25)10-21(19-12-28-15-29-13-19)32-24(23)31-20-5-3-16(4-6-20)22-14-35-26(33-22)18-2-1-8-27-11-18/h1-15H,(H,30,34)(H,31,32)
InChIKeyIMZOHRLNOMOVDG-UHFFFAOYSA-N
MW475.54 g/mol
LogP5.31
Rot. Bonds5

About 8-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one

8-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one (PubChem CID 58093747) has the molecular formula C26H17N7OS and a molecular weight of 475.54 g/mol. Its IUPAC name is 8-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name8-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one
PubChem CID58093747
Molecular FormulaC26H17N7OS
Molecular Weight475.54 g/mol
Exact Mass475.12
IUPAC Name8-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one
SMILESO=c1[nH]ccc2cc(-c3cncnc3)nc(Nc3ccc(-c4csc(-c5cccnc5)n4)cc3)c12
InChIInChI=1S/C26H17N7OS/c34-25-23-17(7-9-30-25)10-21(19-12-28-15-29-13-19)32-24(23)31-20-5-3-16(4-6-20)22-14-35-26(33-22)18-2-1-8-27-11-18/h1-15H,(H,30,34)(H,31,32)
InChIKeyIMZOHRLNOMOVDG-UHFFFAOYSA-N
XLogP5.31
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one?
The IUPAC name of 8-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one (CID 58093747) is 8-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 8-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 8-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one is O=c1[nH]ccc2cc(-c3cncnc3)nc(Nc3ccc(-c4csc(-c5cccnc5)n4)cc3)c12.
What is the InChIKey of 8-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one?
The InChIKey is IMZOHRLNOMOVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N7OS/c34-25-23-17(7-9-30-25)10-21(19-12-28-15-29-13-19)32-24(23)31-20-5-3-16(4-6-20)22-14-35-26(33-22)18-2-1-8-27-11-18/h1-15H,(H,30,34)(H,31,32).
What are the key properties of 8-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one?
8-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one has a molecular weight of 475.54 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 58093747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).