4-[(2S)-2-(5-chloro-3-cyclobutyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C20H17ClN8O — CID 118446103

IUPAC4-[(2S)-2-(5-chloro-3-cyclobutyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c[nH]c2ncnc(N3CC[C@H]3c3nn4ccc(Cl)c4c(=O)n3C3CCC3)c12
InChIInChI=1S/C20H17ClN8O/c21-13-4-7-28-16(13)20(30)29(12-2-1-3-12)18(26-28)14-5-6-27(14)19-15-11(8-22)9-23-17(15)24-10-25-19/h4,7,9-10,12,14H,1-3,5-6H2,(H,23,24,25)/t14-/m0/s1
InChIKeyVNSPSDZMVUYGDJ-AWEZNQCLSA-N
MW420.86 g/mol
LogP2.97
Rot. Bonds3

About 4-[(2S)-2-(5-chloro-3-cyclobutyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-[(2S)-2-(5-chloro-3-cyclobutyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 118446103) has the molecular formula C20H17ClN8O and a molecular weight of 420.86 g/mol. Its IUPAC name is 4-[(2S)-2-(5-chloro-3-cyclobutyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2S)-2-(5-chloro-3-cyclobutyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID118446103
Molecular FormulaC20H17ClN8O
Molecular Weight420.86 g/mol
Exact Mass420.12
IUPAC Name4-[(2S)-2-(5-chloro-3-cyclobutyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c[nH]c2ncnc(N3CC[C@H]3c3nn4ccc(Cl)c4c(=O)n3C3CCC3)c12
InChIInChI=1S/C20H17ClN8O/c21-13-4-7-28-16(13)20(30)29(12-2-1-3-12)18(26-28)14-5-6-27(14)19-15-11(8-22)9-23-17(15)24-10-25-19/h4,7,9-10,12,14H,1-3,5-6H2,(H,23,24,25)/t14-/m0/s1
InChIKeyVNSPSDZMVUYGDJ-AWEZNQCLSA-N
XLogP2.97
TPSA107.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 73051810
4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane
CID 159317819
4-[(2S)-2-[5-chloro-3-(4-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane
CID 159780642
4-[2-[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 90032780
4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 90064100
4-[(2S)-2-(5-ethenyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 90034215
4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane
CID 161267103
4-[2-(5-ethyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 90033748
5-chloro-2-[(2S)-1-[5-(3-methoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445994
5-chloro-2-[(2S)-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73051817
4-[(2S)-2-[3-(3-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 73051486
5-chloro-2-[(2S)-1-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136961338

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(5-chloro-3-cyclobutyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(2S)-2-(5-chloro-3-cyclobutyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 118446103) is 4-[(2S)-2-(5-chloro-3-cyclobutyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(2S)-2-(5-chloro-3-cyclobutyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(2S)-2-(5-chloro-3-cyclobutyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is N#Cc1c[nH]c2ncnc(N3CC[C@H]3c3nn4ccc(Cl)c4c(=O)n3C3CCC3)c12.
What is the InChIKey of 4-[(2S)-2-(5-chloro-3-cyclobutyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is VNSPSDZMVUYGDJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H17ClN8O/c21-13-4-7-28-16(13)20(30)29(12-2-1-3-12)18(26-28)14-5-6-27(14)19-15-11(8-22)9-23-17(15)24-10-25-19/h4,7,9-10,12,14H,1-3,5-6H2,(H,23,24,25)/t14-/m0/s1.
What are the key properties of 4-[(2S)-2-(5-chloro-3-cyclobutyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-[(2S)-2-(5-chloro-3-cyclobutyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 420.86 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(5-chloro-3-cyclobutyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118446103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).