7-[2-(tert-butylamino)ethoxy]-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

C27H37FN6O3 — CID 138594417

IUPAC7-[2-(tert-butylamino)ethoxy]-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
SMILESCN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1c(OCCNC(C)(C)C)ccc(F)c13)[nH]c2=O
InChIInChI=1S/C27H37FN6O3/c1-26(2,3)29-12-16-37-19-9-8-18(28)20-21(19)33(5)24(36)27(20)10-14-34(15-11-27)25-30-22-17(23(35)31-25)7-6-13-32(22)4/h8-9,29H,6-7,10-16H2,1-5H3,(H,30,31,35)
InChIKeyXZUCXIPAMJKZTR-UHFFFAOYSA-N
MW512.63 g/mol
LogP2.57
Rot. Bonds5

About 7-[2-(tert-butylamino)ethoxy]-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

7-[2-(tert-butylamino)ethoxy]-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 138594417) has the molecular formula C27H37FN6O3 and a molecular weight of 512.63 g/mol. Its IUPAC name is 7-[2-(tert-butylamino)ethoxy]-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 Name7-[2-(tert-butylamino)ethoxy]-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 CID138594417
Molecular FormulaC27H37FN6O3
Molecular Weight512.63 g/mol
Exact Mass512.29
IUPAC Name7-[2-(tert-butylamino)ethoxy]-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
SMILESCN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1c(OCCNC(C)(C)C)ccc(F)c13)[nH]c2=O
InChIInChI=1S/C27H37FN6O3/c1-26(2,3)29-12-16-37-19-9-8-18(28)20-21(19)33(5)24(36)27(20)10-14-34(15-11-27)25-30-22-17(23(35)31-25)7-6-13-32(22)4/h8-9,29H,6-7,10-16H2,1-5H3,(H,30,31,35)
InChIKeyXZUCXIPAMJKZTR-UHFFFAOYSA-N
XLogP2.57
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(tert-butylamino)ethoxy]-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 7-[2-(tert-butylamino)ethoxy]-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 138594417) is 7-[2-(tert-butylamino)ethoxy]-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 7-[2-(tert-butylamino)ethoxy]-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 7-[2-(tert-butylamino)ethoxy]-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 CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1c(OCCNC(C)(C)C)ccc(F)c13)[nH]c2=O.
What is the InChIKey of 7-[2-(tert-butylamino)ethoxy]-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 XZUCXIPAMJKZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN6O3/c1-26(2,3)29-12-16-37-19-9-8-18(28)20-21(19)33(5)24(36)27(20)10-14-34(15-11-27)25-30-22-17(23(35)31-25)7-6-13-32(22)4/h8-9,29H,6-7,10-16H2,1-5H3,(H,30,31,35).
What are the key properties of 7-[2-(tert-butylamino)ethoxy]-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?
7-[2-(tert-butylamino)ethoxy]-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 512.63 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(tert-butylamino)ethoxy]-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 138594417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).