ethyl 3-[1-(4-amino-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-chloroindazol-3-yl]propanoate

C20H21ClN6O3 — CID 46223239

IUPACethyl 3-[1-(4-amino-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-chloroindazol-3-yl]propanoate
SMILESCCOC(=O)CCc1nn(-c2nc(N)c3c(n2)NC(=O)C3(C)C)c2ccc(Cl)cc12
InChIInChI=1S/C20H21ClN6O3/c1-4-30-14(28)8-6-12-11-9-10(21)5-7-13(11)27(26-12)19-23-16(22)15-17(25-19)24-18(29)20(15,2)3/h5,7,9H,4,6,8H2,1-3H3,(H3,22,23,24,25,29)
InChIKeyAJGXKFWTSBKUPU-UHFFFAOYSA-N
MW428.88 g/mol
LogP2.78
Rot. Bonds5

About ethyl 3-[1-(4-amino-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-chloroindazol-3-yl]propanoate

ethyl 3-[1-(4-amino-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-chloroindazol-3-yl]propanoate (PubChem CID 46223239) has the molecular formula C20H21ClN6O3 and a molecular weight of 428.88 g/mol. Its IUPAC name is ethyl 3-[1-(4-amino-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-chloroindazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-(4-amino-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-chloroindazol-3-yl]propanoate
PubChem CID46223239
Molecular FormulaC20H21ClN6O3
Molecular Weight428.88 g/mol
Exact Mass428.14
IUPAC Nameethyl 3-[1-(4-amino-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-chloroindazol-3-yl]propanoate
SMILESCCOC(=O)CCc1nn(-c2nc(N)c3c(n2)NC(=O)C3(C)C)c2ccc(Cl)cc12
InChIInChI=1S/C20H21ClN6O3/c1-4-30-14(28)8-6-12-11-9-10(21)5-7-13(11)27(26-12)19-23-16(22)15-17(25-19)24-18(29)20(15,2)3/h5,7,9H,4,6,8H2,1-3H3,(H3,22,23,24,25,29)
InChIKeyAJGXKFWTSBKUPU-UHFFFAOYSA-N
XLogP2.78
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[1-(4-amino-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-chloroindazol-3-yl]propanoate with MolForge

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Related Compounds

4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-(4-chlorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 54675248
2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71746255
4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-pyrazin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 54675277
4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-(3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 54675244
4-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-5-methyl-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 89438394
4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)pyrazolo[4,3-b]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 129040034
4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-N,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 89438464
2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(4-methylsulfonylphenyl)-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-amine
CID 121387147
[4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-ethylcarbamic acid
CID 67412746
ethyl 3-(8-chloro-1-methyl-4-oxo-5H-imidazo[1,2-a]quinoxalin-2-yl)propanoate
CID 23206474
ethyl 6-(2-amino-6-chloroquinazolin-4-yl)hexanoate
CID 151140102
methyl N-[4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 71201860

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-amino-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-chloroindazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[1-(4-amino-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-chloroindazol-3-yl]propanoate (CID 46223239) is ethyl 3-[1-(4-amino-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-chloroindazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-(4-amino-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-chloroindazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[1-(4-amino-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-chloroindazol-3-yl]propanoate is CCOC(=O)CCc1nn(-c2nc(N)c3c(n2)NC(=O)C3(C)C)c2ccc(Cl)cc12.
What is the InChIKey of ethyl 3-[1-(4-amino-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-chloroindazol-3-yl]propanoate?
The InChIKey is AJGXKFWTSBKUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O3/c1-4-30-14(28)8-6-12-11-9-10(21)5-7-13(11)27(26-12)19-23-16(22)15-17(25-19)24-18(29)20(15,2)3/h5,7,9H,4,6,8H2,1-3H3,(H3,22,23,24,25,29).
What are the key properties of ethyl 3-[1-(4-amino-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-chloroindazol-3-yl]propanoate?
ethyl 3-[1-(4-amino-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-chloroindazol-3-yl]propanoate has a molecular weight of 428.88 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(4-amino-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-chloroindazol-3-yl]propanoate is sourced from PubChem (CID 46223239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).