2-(aminomethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile;ethane;methane

C17H21N5 — CID 144863047

IUPAC2-(aminomethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile;ethane;methane
SMILESC.CC.N#Cc1cc(-c2ncnc3[nH]ccc23)ccc1CN
InChIInChI=1S/C14H11N5.C2H6.CH4/c15-6-10-2-1-9(5-11(10)7-16)13-12-3-4-17-14(12)19-8-18-13;1-2;/h1-5,8H,6,15H2,(H,17,18,19);1-2H3;1H4
InChIKeyXACFPINBUYYAJL-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.62
Rot. Bonds2

About 2-(aminomethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile;ethane;methane

2-(aminomethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile;ethane;methane (PubChem CID 144863047) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-(aminomethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile;ethane;methane.

Molecular Properties

Compound Name2-(aminomethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile;ethane;methane
PubChem CID144863047
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name2-(aminomethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile;ethane;methane
SMILESC.CC.N#Cc1cc(-c2ncnc3[nH]ccc23)ccc1CN
InChIInChI=1S/C14H11N5.C2H6.CH4/c15-6-10-2-1-9(5-11(10)7-16)13-12-3-4-17-14(12)19-8-18-13;1-2;/h1-5,8H,6,15H2,(H,17,18,19);1-2H3;1H4
InChIKeyXACFPINBUYYAJL-UHFFFAOYSA-N
XLogP3.62
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-5-(5-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile
CID 123327629
2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile
CID 137459390
[(2S)-1-[2-cyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175158833
1-(5-chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carbonitrile
CID 142767697
4-tert-butyl-N-[[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 118139180
4-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 74221294
6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
CID 166509629
N-(2-cyanoethyl)-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
CID 24964655
4-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidine
CID 24963935
5-tert-butyl-N-[[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-2-carboxamide
CID 118139094
5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 44625421
1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine;dihydrochloride
CID 69263704

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile;ethane;methane?
The IUPAC name of 2-(aminomethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile;ethane;methane (CID 144863047) is 2-(aminomethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile;ethane;methane.
What is the SMILES notation for 2-(aminomethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile;ethane;methane?
The canonical SMILES for 2-(aminomethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile;ethane;methane is C.CC.N#Cc1cc(-c2ncnc3[nH]ccc23)ccc1CN.
What is the InChIKey of 2-(aminomethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile;ethane;methane?
The InChIKey is XACFPINBUYYAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5.C2H6.CH4/c15-6-10-2-1-9(5-11(10)7-16)13-12-3-4-17-14(12)19-8-18-13;1-2;/h1-5,8H,6,15H2,(H,17,18,19);1-2H3;1H4.
What are the key properties of 2-(aminomethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile;ethane;methane?
2-(aminomethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile;ethane;methane has a molecular weight of 295.39 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile;ethane;methane is sourced from PubChem (CID 144863047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).