4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide

C25H19FN6OS — CID 139325342

IUPAC4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide
SMILESNc1ccc(-c2ccc(C(=O)Nc3nccs3)c(F)c2)nc1NCc1ccc2ncccc2c1
InChIInChI=1S/C25H19FN6OS/c26-19-13-17(4-5-18(19)24(33)32-25-29-10-11-34-25)22-8-6-20(27)23(31-22)30-14-15-3-7-21-16(12-15)2-1-9-28-21/h1-13H,14,27H2,(H,30,31)(H,29,32,33)
InChIKeyCSTKBLCQIYWSMR-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.34
Rot. Bonds6

About 4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide

4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 139325342) has the molecular formula C25H19FN6OS and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide
PubChem CID139325342
Molecular FormulaC25H19FN6OS
Molecular Weight470.53 g/mol
Exact Mass470.13
IUPAC Name4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide
SMILESNc1ccc(-c2ccc(C(=O)Nc3nccs3)c(F)c2)nc1NCc1ccc2ncccc2c1
InChIInChI=1S/C25H19FN6OS/c26-19-13-17(4-5-18(19)24(33)32-25-29-10-11-34-25)22-8-6-20(27)23(31-22)30-14-15-3-7-21-16(12-15)2-1-9-28-21/h1-13H,14,27H2,(H,30,31)(H,29,32,33)
InChIKeyCSTKBLCQIYWSMR-UHFFFAOYSA-N
XLogP5.34
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide (CID 139325342) is 4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide is Nc1ccc(-c2ccc(C(=O)Nc3nccs3)c(F)c2)nc1NCc1ccc2ncccc2c1.
What is the InChIKey of 4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is CSTKBLCQIYWSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6OS/c26-19-13-17(4-5-18(19)24(33)32-25-29-10-11-34-25)22-8-6-20(27)23(31-22)30-14-15-3-7-21-16(12-15)2-1-9-28-21/h1-13H,14,27H2,(H,30,31)(H,29,32,33).
What are the key properties of 4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide?
4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 470.53 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 139325342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).