3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine;cyclopropane;ethane

C23H28BrFN6O2S — CID 144972582

About 3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine;cyclopropane;ethane

3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine;cyclopropane;ethane (PubChem CID 144972582) has the molecular formula C23H28BrFN6O2S and a molecular weight of 551.49 g/mol. Its IUPAC name is 3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine;cyclopropane;ethane.

Molecular Properties

• Compound Name: 3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine;cyclopropane;ethane
• PubChem CID: 144972582
• Molecular Formula: C23H28BrFN6O2S
• Molecular Weight: 551.49 g/mol
• Exact Mass: 550.12
• IUPAC Name: 3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine;cyclopropane;ethane
• SMILES: C1CC1.CC.CC1C(N)=NC(c2cc(Nc3nccc4cc(Br)cnc34)ncc2F)CS1(=O)=O
• InChI: InChI=1S/C18H16BrFN6O2S.C3H6.C2H6/c1-9-17(21)25-14(8-29(9,27)28)12-5-15(23-7-13(12)20)26-18-16-10(2-3-22-18)4-11(19)6-24-16;1-2-3-1;1-2/h2-7,9,14H,8H2,1H3,(H2,21,25)(H,22,23,26);1-3H2;1-2H3
• InChIKey: GPCPACYVRDJEDY-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 123.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.49
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine;cyclopropane;ethane?

The IUPAC name of 3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine;cyclopropane;ethane (CID 144972582) is 3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine;cyclopropane;ethane.

What is the SMILES notation for 3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine;cyclopropane;ethane?

The canonical SMILES for 3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine;cyclopropane;ethane is C1CC1.CC.CC1C(N)=NC(c2cc(Nc3nccc4cc(Br)cnc34)ncc2F)CS1(=O)=O.

What is the InChIKey of 3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine;cyclopropane;ethane?

The InChIKey is GPCPACYVRDJEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN6O2S.C3H6.C2H6/c1-9-17(21)25-14(8-29(9,27)28)12-5-15(23-7-13(12)20)26-18-16-10(2-3-22-18)4-11(19)6-24-16;1-2-3-1;1-2/h2-7,9,14H,8H2,1H3,(H2,21,25)(H,22,23,26);1-3H2;1-2H3.

What are the key properties of 3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine;cyclopropane;ethane?

3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine;cyclopropane;ethane has a molecular weight of 551.49 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine;cyclopropane;ethane is sourced from PubChem (CID 144972582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).