6-fluoro-1'-[6-[4-[(3-methoxyoxan-4-yl)amino]piperidine-1-carbonyl]-5-methylpyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one

C30H38FN5O5 — CID 54596215

About 6-fluoro-1'-[6-[4-[(3-methoxyoxan-4-yl)amino]piperidine-1-carbonyl]-5-methylpyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one

6-fluoro-1'-[6-[4-[(3-methoxyoxan-4-yl)amino]piperidine-1-carbonyl]-5-methylpyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 54596215) has the molecular formula C30H38FN5O5 and a molecular weight of 567.66 g/mol. Its IUPAC name is 6-fluoro-1'-[6-[4-[(3-methoxyoxan-4-yl)amino]piperidine-1-carbonyl]-5-methylpyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 6-fluoro-1'-[6-[4-[(3-methoxyoxan-4-yl)amino]piperidine-1-carbonyl]-5-methylpyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
• PubChem CID: 54596215
• Molecular Formula: C30H38FN5O5
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.29
• IUPAC Name: 6-fluoro-1'-[6-[4-[(3-methoxyoxan-4-yl)amino]piperidine-1-carbonyl]-5-methylpyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
• SMILES: COC1COCCC1NC1CCN(C(=O)c2ncnc(N3CCC4(CC3)CC(=O)c3cc(F)ccc3O4)c2C)CC1
• InChI: InChI=1S/C30H38FN5O5/c1-19-27(29(38)36-10-5-21(6-11-36)34-23-7-14-40-17-26(23)39-2)32-18-33-28(19)35-12-8-30(9-13-35)16-24(37)22-15-20(31)3-4-25(22)41-30/h3-4,15,18,21,23,26,34H,5-14,16-17H2,1-2H3
• InChIKey: SXSWVZGDEZZVCB-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 106.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1'-[6-[4-[(3-methoxyoxan-4-yl)amino]piperidine-1-carbonyl]-5-methylpyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The IUPAC name of 6-fluoro-1'-[6-[4-[(3-methoxyoxan-4-yl)amino]piperidine-1-carbonyl]-5-methylpyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 54596215) is 6-fluoro-1'-[6-[4-[(3-methoxyoxan-4-yl)amino]piperidine-1-carbonyl]-5-methylpyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one.

What is the SMILES notation for 6-fluoro-1'-[6-[4-[(3-methoxyoxan-4-yl)amino]piperidine-1-carbonyl]-5-methylpyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The canonical SMILES for 6-fluoro-1'-[6-[4-[(3-methoxyoxan-4-yl)amino]piperidine-1-carbonyl]-5-methylpyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one is COC1COCCC1NC1CCN(C(=O)c2ncnc(N3CCC4(CC3)CC(=O)c3cc(F)ccc3O4)c2C)CC1.

What is the InChIKey of 6-fluoro-1'-[6-[4-[(3-methoxyoxan-4-yl)amino]piperidine-1-carbonyl]-5-methylpyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The InChIKey is SXSWVZGDEZZVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN5O5/c1-19-27(29(38)36-10-5-21(6-11-36)34-23-7-14-40-17-26(23)39-2)32-18-33-28(19)35-12-8-30(9-13-35)16-24(37)22-15-20(31)3-4-25(22)41-30/h3-4,15,18,21,23,26,34H,5-14,16-17H2,1-2H3.

What are the key properties of 6-fluoro-1'-[6-[4-[(3-methoxyoxan-4-yl)amino]piperidine-1-carbonyl]-5-methylpyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?

6-fluoro-1'-[6-[4-[(3-methoxyoxan-4-yl)amino]piperidine-1-carbonyl]-5-methylpyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 567.66 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-1'-[6-[4-[(3-methoxyoxan-4-yl)amino]piperidine-1-carbonyl]-5-methylpyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 54596215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).