6-(3-aminopiperidin-1-yl)-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-1-pyridin-4-ylpyrrolo[3,2-d]pyrimidine-2,4-dione;ethane

C26H30ClFN6O2 — CID 91003852

IUPAC6-(3-aminopiperidin-1-yl)-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-1-pyridin-4-ylpyrrolo[3,2-d]pyrimidine-2,4-dione;ethane
SMILESCC.Cn1c(=O)c2c(cc(N3CCCC(N)C3)n2Cc2cc(F)ccc2Cl)n(-c2ccncc2)c1=O
InChIInChI=1S/C24H24ClFN6O2.C2H6/c1-29-23(33)22-20(32(24(29)34)18-6-8-28-9-7-18)12-21(30-10-2-3-17(27)14-30)31(22)13-15-11-16(26)4-5-19(15)25;1-2/h4-9,11-12,17H,2-3,10,13-14,27H2,1H3;1-2H3
InChIKeyJIXHFNZGAMAWGR-UHFFFAOYSA-N
MW513.02 g/mol
LogP3.68
Rot. Bonds4

About 6-(3-aminopiperidin-1-yl)-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-1-pyridin-4-ylpyrrolo[3,2-d]pyrimidine-2,4-dione;ethane

6-(3-aminopiperidin-1-yl)-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-1-pyridin-4-ylpyrrolo[3,2-d]pyrimidine-2,4-dione;ethane (PubChem CID 91003852) has the molecular formula C26H30ClFN6O2 and a molecular weight of 513.02 g/mol. Its IUPAC name is 6-(3-aminopiperidin-1-yl)-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-1-pyridin-4-ylpyrrolo[3,2-d]pyrimidine-2,4-dione;ethane.

Molecular Properties

Compound Name6-(3-aminopiperidin-1-yl)-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-1-pyridin-4-ylpyrrolo[3,2-d]pyrimidine-2,4-dione;ethane
PubChem CID91003852
Molecular FormulaC26H30ClFN6O2
Molecular Weight513.02 g/mol
Exact Mass512.21
IUPAC Name6-(3-aminopiperidin-1-yl)-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-1-pyridin-4-ylpyrrolo[3,2-d]pyrimidine-2,4-dione;ethane
SMILESCC.Cn1c(=O)c2c(cc(N3CCCC(N)C3)n2Cc2cc(F)ccc2Cl)n(-c2ccncc2)c1=O
InChIInChI=1S/C24H24ClFN6O2.C2H6/c1-29-23(33)22-20(32(24(29)34)18-6-8-28-9-7-18)12-21(30-10-2-3-17(27)14-30)31(22)13-15-11-16(26)4-5-19(15)25;1-2/h4-9,11-12,17H,2-3,10,13-14,27H2,1H3;1-2H3
InChIKeyJIXHFNZGAMAWGR-UHFFFAOYSA-N
XLogP3.68
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.02
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[1-[5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate
CID 91148907
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-7-fluoro-5-methylimidazo[4,5-c]quinolin-4-one;hydrochloride
CID 71458240
(3R)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride
CID 120967115
8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22508570
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one
CID 142960613
tert-butyl N-[(3R)-1-[3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c][1,6]naphthyridin-2-yl]piperidin-3-yl]carbamate
CID 58874218
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-6-(1,3-oxazol-5-yl)imidazo[4,5-c]pyridin-4-one
CID 11750998
6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-1,3-dimethyl-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride
CID 11678400
6-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-methyl-3-(1,5-naphthyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 70305848
2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-fluorobenzonitrile
CID 11305463
8-[(3R)-3-aminopiperidin-1-yl]-7-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 142901082
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid
CID 172990412

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopiperidin-1-yl)-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-1-pyridin-4-ylpyrrolo[3,2-d]pyrimidine-2,4-dione;ethane?
The IUPAC name of 6-(3-aminopiperidin-1-yl)-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-1-pyridin-4-ylpyrrolo[3,2-d]pyrimidine-2,4-dione;ethane (CID 91003852) is 6-(3-aminopiperidin-1-yl)-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-1-pyridin-4-ylpyrrolo[3,2-d]pyrimidine-2,4-dione;ethane.
What is the SMILES notation for 6-(3-aminopiperidin-1-yl)-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-1-pyridin-4-ylpyrrolo[3,2-d]pyrimidine-2,4-dione;ethane?
The canonical SMILES for 6-(3-aminopiperidin-1-yl)-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-1-pyridin-4-ylpyrrolo[3,2-d]pyrimidine-2,4-dione;ethane is CC.Cn1c(=O)c2c(cc(N3CCCC(N)C3)n2Cc2cc(F)ccc2Cl)n(-c2ccncc2)c1=O.
What is the InChIKey of 6-(3-aminopiperidin-1-yl)-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-1-pyridin-4-ylpyrrolo[3,2-d]pyrimidine-2,4-dione;ethane?
The InChIKey is JIXHFNZGAMAWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O2.C2H6/c1-29-23(33)22-20(32(24(29)34)18-6-8-28-9-7-18)12-21(30-10-2-3-17(27)14-30)31(22)13-15-11-16(26)4-5-19(15)25;1-2/h4-9,11-12,17H,2-3,10,13-14,27H2,1H3;1-2H3.
What are the key properties of 6-(3-aminopiperidin-1-yl)-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-1-pyridin-4-ylpyrrolo[3,2-d]pyrimidine-2,4-dione;ethane?
6-(3-aminopiperidin-1-yl)-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-1-pyridin-4-ylpyrrolo[3,2-d]pyrimidine-2,4-dione;ethane has a molecular weight of 513.02 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopiperidin-1-yl)-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-1-pyridin-4-ylpyrrolo[3,2-d]pyrimidine-2,4-dione;ethane is sourced from PubChem (CID 91003852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).