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

C28H38FN7O3 — CID 138594154

IUPAC4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]spiro[indole-3,4'-piperidine]-2-one
SMILESCN1CCN(CCOc2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)CC1
InChIInChI=1S/C28H38FN7O3/c1-32-11-13-35(14-12-32)15-16-39-19-17-21(29)23-22(18-19)34(3)26(38)28(23)6-9-36(10-7-28)27-30-24-20(25(37)31-27)5-4-8-33(24)2/h17-18H,4-16H2,1-3H3,(H,30,31,37)
InChIKeyGOVCXLYQFHKEOM-UHFFFAOYSA-N
MW539.66 g/mol
LogP1.43
Rot. Bonds5

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

4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 138594154) has the molecular formula C28H38FN7O3 and a molecular weight of 539.66 g/mol. Its IUPAC name is 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]spiro[indole-3,4'-piperidine]-2-one
PubChem CID138594154
Molecular FormulaC28H38FN7O3
Molecular Weight539.66 g/mol
Exact Mass539.30
IUPAC Name4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]spiro[indole-3,4'-piperidine]-2-one
SMILESCN1CCN(CCOc2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)CC1
InChIInChI=1S/C28H38FN7O3/c1-32-11-13-35(14-12-32)15-16-39-19-17-21(29)23-22(18-19)34(3)26(38)28(23)6-9-36(10-7-28)27-30-24-20(25(37)31-27)5-4-8-33(24)2/h17-18H,4-16H2,1-3H3,(H,30,31,37)
InChIKeyGOVCXLYQFHKEOM-UHFFFAOYSA-N
XLogP1.43
TPSA88.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[2-(Dimethylamino)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 138594164
4-Fluoro-6-(2-methoxyethoxy)-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 138594166
4-Fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(2-morpholin-4-ylethoxy)spiro[indole-3,4'-piperidine]-2-one
CID 138594273
4-Fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(1-methylpiperidin-4-yl)oxyspiro[indole-3,4'-piperidine]-2-one
CID 138594278
4-Fluoro-6-(2-hydroxyethoxy)-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 138594320
4-Fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(2-pyrrolidin-1-ylethoxy)spiro[indole-3,4'-piperidine]-2-one
CID 138594327
4-Fluoro-6-methoxy-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 138594556
4-Fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(2-piperidin-1-ylethoxy)spiro[indole-3,4'-piperidine]-2-one
CID 138594290
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]oxyacetic acid
CID 138594465
1-[1'-[(2-fluoroanilino)methyl]-7-methoxy-1-(methoxymethyl)spiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone
CID 123964577
4-Fluoro-1-(2-hydroxyethyl)-6-methoxy-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 138594156
N-[[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]oxymethylsulfonyl]acetamide
CID 138594158

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]spiro[indole-3,4'-piperidine]-2-one (CID 138594154) is 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]spiro[indole-3,4'-piperidine]-2-one is CN1CCN(CCOc2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)CC1.
What is the InChIKey of 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is GOVCXLYQFHKEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN7O3/c1-32-11-13-35(14-12-32)15-16-39-19-17-21(29)23-22(18-19)34(3)26(38)28(23)6-9-36(10-7-28)27-30-24-20(25(37)31-27)5-4-8-33(24)2/h17-18H,4-16H2,1-3H3,(H,30,31,37).
What are the key properties of 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]spiro[indole-3,4'-piperidine]-2-one?
4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 539.66 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 138594154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).