5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-2-amine

C25H28F2N6O2 — CID 156761505

About 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-2-amine

5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 156761505) has the molecular formula C25H28F2N6O2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-2-amine
• PubChem CID: 156761505
• Molecular Formula: C25H28F2N6O2
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.22
• IUPAC Name: 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-2-amine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(CN5CCOCC5)cn4)ncc3F)cc21
• InChI: InChI=1S/C25H28F2N6O2/c1-16(2)33-7-10-35-24-19(26)11-18(12-21(24)33)23-20(27)14-29-25(31-23)30-22-4-3-17(13-28-22)15-32-5-8-34-9-6-32/h3-4,11-14,16H,5-10,15H2,1-2H3,(H,28,29,30,31)
• InChIKey: LEQLMMSZTPBKQJ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-2-amine (CID 156761505) is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(CN5CCOCC5)cn4)ncc3F)cc21.

What is the InChIKey of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-2-amine?

The InChIKey is LEQLMMSZTPBKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O2/c1-16(2)33-7-10-35-24-19(26)11-18(12-21(24)33)23-20(27)14-29-25(31-23)30-22-4-3-17(13-28-22)15-32-5-8-34-9-6-32/h3-4,11-14,16H,5-10,15H2,1-2H3,(H,28,29,30,31).

What are the key properties of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-2-amine?

5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 482.54 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 156761505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).