2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one

C22H27F2N5O2 — CID 138594235

IUPAC2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one
SMILESCN1CCCc2c1nc(N1CCC3(CC1)CN(CCO)c1cc(F)cc(F)c13)[nH]c2=O
InChIInChI=1S/C22H27F2N5O2/c1-27-6-2-3-15-19(27)25-21(26-20(15)31)28-7-4-22(5-8-28)13-29(9-10-30)17-12-14(23)11-16(24)18(17)22/h11-12,30H,2-10,13H2,1H3,(H,25,26,31)
InChIKeyVXRWQCMYTRYKQD-UHFFFAOYSA-N
MW431.49 g/mol
LogP1.78
Rot. Bonds3

About 2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one

2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one (PubChem CID 138594235) has the molecular formula C22H27F2N5O2 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one
PubChem CID138594235
Molecular FormulaC22H27F2N5O2
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one
SMILESCN1CCCc2c1nc(N1CCC3(CC1)CN(CCO)c1cc(F)cc(F)c13)[nH]c2=O
InChIInChI=1S/C22H27F2N5O2/c1-27-6-2-3-15-19(27)25-21(26-20(15)31)28-7-4-22(5-8-28)13-29(9-10-30)17-12-14(23)11-16(24)18(17)22/h11-12,30H,2-10,13H2,1H3,(H,25,26,31)
InChIKeyVXRWQCMYTRYKQD-UHFFFAOYSA-N
XLogP1.78
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

N-[2-[4,6-difluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-1-yl]ethyl]acetamide
CID 138595170
2-[1-[(3-aminophenyl)methyl]-4,6-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 138594546
6-[2-(dimethylamino)ethoxy]-4-fluoro-1-(2-hydroxyethyl)-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 138594987
4-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]piperazine-1-carboxamide
CID 138594208
2-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]oxy-N-methylsulfonylacetamide
CID 138594279
2-[7-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-3-oxospiro[2-benzofuran-1,4'-piperidine]-5-yl]oxy-N,N-dimethylacetamide
CID 138594221
2-[4,6-difluoro-1-(pyridin-3-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 138594567
4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 138594575
8-methyl-2-piperazin-1-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 136954061
8-methyl-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;dihydrochloride
CID 137045866
4-chloro-6-[2-(dimethylamino)ethoxy]-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 138594455
4,6-difluoro-1-(2-hydroxyethyl)-1'-[8-(hydroxymethyl)-4-oxo-3H-quinazolin-2-yl]spiro[indole-3,4'-piperidine]-2-one
CID 138594365

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one (CID 138594235) is 2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one is CN1CCCc2c1nc(N1CCC3(CC1)CN(CCO)c1cc(F)cc(F)c13)[nH]c2=O.
What is the InChIKey of 2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one?
The InChIKey is VXRWQCMYTRYKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O2/c1-27-6-2-3-15-19(27)25-21(26-20(15)31)28-7-4-22(5-8-28)13-29(9-10-30)17-12-14(23)11-16(24)18(17)22/h11-12,30H,2-10,13H2,1H3,(H,25,26,31).
What are the key properties of 2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one?
2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one has a molecular weight of 431.49 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138594235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).