6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one

C27H36FN7O2 — CID 138594172

About 6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one

6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 138594172) has the molecular formula C27H36FN7O2 and a molecular weight of 509.63 g/mol. Its IUPAC name is 6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
• PubChem CID: 138594172
• Molecular Formula: C27H36FN7O2
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.29
• IUPAC Name: 6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
• SMILES: C[C@@H]1CN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)C[C@H](C)N1
• InChI: InChI=1S/C27H36FN7O2/c1-16-14-35(15-17(2)29-16)18-12-20(28)22-21(13-18)33(4)25(37)27(22)7-10-34(11-8-27)26-30-23-19(24(36)31-26)6-5-9-32(23)3/h12-13,16-17,29H,5-11,14-15H2,1-4H3,(H,30,31,36)/t16-,17+
• InChIKey: AFEVCFCEYWOQKD-CALCHBBNSA-N
• XLogP: 1.99
• TPSA: 87.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?

The IUPAC name of 6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one (CID 138594172) is 6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one.

What is the SMILES notation for 6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?

The canonical SMILES for 6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one is C[C@@H]1CN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)C[C@H](C)N1.

What is the InChIKey of 6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?

The InChIKey is AFEVCFCEYWOQKD-CALCHBBNSA-N. The full InChI is InChI=1S/C27H36FN7O2/c1-16-14-35(15-17(2)29-16)18-12-20(28)22-21(13-18)33(4)25(37)27(22)7-10-34(11-8-27)26-30-23-19(24(36)31-26)6-5-9-32(23)3/h12-13,16-17,29H,5-11,14-15H2,1-4H3,(H,30,31,36)/t16-,17+.

What are the key properties of 6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?

6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 509.63 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 138594172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).