5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[2H-1,4-benzoxazine-3,1'-cyclopentane]-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine

C28H33F2N7O — CID 166120580

About 5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[2H-1,4-benzoxazine-3,1'-cyclopentane]-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine

5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[2H-1,4-benzoxazine-3,1'-cyclopentane]-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (PubChem CID 166120580) has the molecular formula C28H33F2N7O and a molecular weight of 521.62 g/mol. Its IUPAC name is 5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[2H-1,4-benzoxazine-3,1'-cyclopentane]-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[2H-1,4-benzoxazine-3,1'-cyclopentane]-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
• PubChem CID: 166120580
• Molecular Formula: C28H33F2N7O
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.27
• IUPAC Name: 5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[2H-1,4-benzoxazine-3,1'-cyclopentane]-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
• SMILES: CC(C)N1c2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc(F)c2OCC12CCCC2
• InChI: InChI=1S/C28H33F2N7O/c1-18(2)37-23-14-19(13-21(29)26(23)38-17-28(37)7-3-4-8-28)25-22(30)16-33-27(35-25)34-24-6-5-20(15-32-24)36-11-9-31-10-12-36/h5-6,13-16,18,31H,3-4,7-12,17H2,1-2H3,(H,32,33,34,35)
• InChIKey: WJWVEYAJMHUFLO-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 78.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[2H-1,4-benzoxazine-3,1'-cyclopentane]-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[2H-1,4-benzoxazine-3,1'-cyclopentane]-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (CID 166120580) is 5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[2H-1,4-benzoxazine-3,1'-cyclopentane]-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[2H-1,4-benzoxazine-3,1'-cyclopentane]-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[2H-1,4-benzoxazine-3,1'-cyclopentane]-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is CC(C)N1c2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc(F)c2OCC12CCCC2.

What is the InChIKey of 5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[2H-1,4-benzoxazine-3,1'-cyclopentane]-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?

The InChIKey is WJWVEYAJMHUFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O/c1-18(2)37-23-14-19(13-21(29)26(23)38-17-28(37)7-3-4-8-28)25-22(30)16-33-27(35-25)34-24-6-5-20(15-32-24)36-11-9-31-10-12-36/h5-6,13-16,18,31H,3-4,7-12,17H2,1-2H3,(H,32,33,34,35).

What are the key properties of 5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[2H-1,4-benzoxazine-3,1'-cyclopentane]-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?

5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[2H-1,4-benzoxazine-3,1'-cyclopentane]-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine has a molecular weight of 521.62 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 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-ylspiro[2H-1,4-benzoxazine-3,1'-cyclopentane]-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 166120580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).