4-amino-1-[6-[[4-(7-fluorospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-methylpiperidin-2-one

C27H29FN6O2 — CID 155282193

About 4-amino-1-[6-[[4-(7-fluorospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-methylpiperidin-2-one

4-amino-1-[6-[[4-(7-fluorospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-methylpiperidin-2-one (PubChem CID 155282193) has the molecular formula C27H29FN6O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 4-amino-1-[6-[[4-(7-fluorospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-methylpiperidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[6-[[4-(7-fluorospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-methylpiperidin-2-one
• PubChem CID: 155282193
• Molecular Formula: C27H29FN6O2
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.23
• IUPAC Name: 4-amino-1-[6-[[4-(7-fluorospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-methylpiperidin-2-one
• SMILES: CC1(N)CCN(c2ccc(Nc3nccc(-c4cc(F)c5c(c4)C4(CCCC4)CO5)n3)nc2)C(=O)C1
• InChI: InChI=1S/C27H29FN6O2/c1-26(29)9-11-34(23(35)14-26)18-4-5-22(31-15-18)33-25-30-10-6-21(32-25)17-12-19-24(20(28)13-17)36-16-27(19)7-2-3-8-27/h4-6,10,12-13,15H,2-3,7-9,11,14,16,29H2,1H3,(H,30,31,32,33)
• InChIKey: PZSFZDRVYOXIQT-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 106.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[6-[[4-(7-fluorospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-methylpiperidin-2-one?

The IUPAC name of 4-amino-1-[6-[[4-(7-fluorospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-methylpiperidin-2-one (CID 155282193) is 4-amino-1-[6-[[4-(7-fluorospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-methylpiperidin-2-one.

What is the SMILES notation for 4-amino-1-[6-[[4-(7-fluorospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-methylpiperidin-2-one?

The canonical SMILES for 4-amino-1-[6-[[4-(7-fluorospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-methylpiperidin-2-one is CC1(N)CCN(c2ccc(Nc3nccc(-c4cc(F)c5c(c4)C4(CCCC4)CO5)n3)nc2)C(=O)C1.

What is the InChIKey of 4-amino-1-[6-[[4-(7-fluorospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-methylpiperidin-2-one?

The InChIKey is PZSFZDRVYOXIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-26(29)9-11-34(23(35)14-26)18-4-5-22(31-15-18)33-25-30-10-6-21(32-25)17-12-19-24(20(28)13-17)36-16-27(19)7-2-3-8-27/h4-6,10,12-13,15H,2-3,7-9,11,14,16,29H2,1H3,(H,30,31,32,33).

What are the key properties of 4-amino-1-[6-[[4-(7-fluorospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-methylpiperidin-2-one?

4-amino-1-[6-[[4-(7-fluorospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-methylpiperidin-2-one has a molecular weight of 488.57 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[6-[[4-(7-fluorospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-methylpiperidin-2-one is sourced from PubChem (CID 155282193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).