5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide

C20H15F2N5OS — CID 150567175

IUPAC5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESNC(=O)c1ccc(-c2cc(NCCc3c(F)cc4ncccc4c3F)ncn2)s1
InChIInChI=1S/C20H15F2N5OS/c21-13-8-14-12(2-1-6-24-14)19(22)11(13)5-7-25-18-9-15(26-10-27-18)16-3-4-17(29-16)20(23)28/h1-4,6,8-10H,5,7H2,(H2,23,28)(H,25,26,27)
InChIKeyILBLMLKNEUCHSX-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.79
Rot. Bonds6

About 5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide

5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 150567175) has the molecular formula C20H15F2N5OS and a molecular weight of 411.44 g/mol. Its IUPAC name is 5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID150567175
Molecular FormulaC20H15F2N5OS
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC Name5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESNC(=O)c1ccc(-c2cc(NCCc3c(F)cc4ncccc4c3F)ncn2)s1
InChIInChI=1S/C20H15F2N5OS/c21-13-8-14-12(2-1-6-24-14)19(22)11(13)5-7-25-18-9-15(26-10-27-18)16-3-4-17(29-16)20(23)28/h1-4,6,8-10H,5,7H2,(H2,23,28)(H,25,26,27)
InChIKeyILBLMLKNEUCHSX-UHFFFAOYSA-N
XLogP3.79
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 150567175) is 5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide is NC(=O)c1ccc(-c2cc(NCCc3c(F)cc4ncccc4c3F)ncn2)s1.
What is the InChIKey of 5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is ILBLMLKNEUCHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5OS/c21-13-8-14-12(2-1-6-24-14)19(22)11(13)5-7-25-18-9-15(26-10-27-18)16-3-4-17(29-16)20(23)28/h1-4,6,8-10H,5,7H2,(H2,23,28)(H,25,26,27).
What are the key properties of 5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide?
5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 150567175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).