2-[4-(2-aminopyrimidin-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile

C18H18N6O — CID 175219682

IUPAC2-[4-(2-aminopyrimidin-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCCC1C(=O)N1CCc2c(-c3ccnc(N)n3)cccc21
InChIInChI=1S/C18H18N6O/c19-11-23-9-2-5-16(23)17(25)24-10-7-13-12(3-1-4-15(13)24)14-6-8-21-18(20)22-14/h1,3-4,6,8,16H,2,5,7,9-10H2,(H2,20,21,22)
InChIKeyJLUATDZRMHBKNN-UHFFFAOYSA-N
MW334.38 g/mol
LogP1.56
Rot. Bonds2

About 2-[4-(2-aminopyrimidin-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile

2-[4-(2-aminopyrimidin-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile (PubChem CID 175219682) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
PubChem CID175219682
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name2-[4-(2-aminopyrimidin-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCCC1C(=O)N1CCc2c(-c3ccnc(N)n3)cccc21
InChIInChI=1S/C18H18N6O/c19-11-23-9-2-5-16(23)17(25)24-10-7-13-12(3-1-4-15(13)24)14-6-8-21-18(20)22-14/h1,3-4,6,8,16H,2,5,7,9-10H2,(H2,20,21,22)
InChIKeyJLUATDZRMHBKNN-UHFFFAOYSA-N
XLogP1.56
TPSA99.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The IUPAC name of 2-[4-(2-aminopyrimidin-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile (CID 175219682) is 2-[4-(2-aminopyrimidin-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 2-[4-(2-aminopyrimidin-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile is N#CN1CCCC1C(=O)N1CCc2c(-c3ccnc(N)n3)cccc21.
What is the InChIKey of 2-[4-(2-aminopyrimidin-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The InChIKey is JLUATDZRMHBKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O/c19-11-23-9-2-5-16(23)17(25)24-10-7-13-12(3-1-4-15(13)24)14-6-8-21-18(20)22-14/h1,3-4,6,8,16H,2,5,7,9-10H2,(H2,20,21,22).
What are the key properties of 2-[4-(2-aminopyrimidin-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
2-[4-(2-aminopyrimidin-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile has a molecular weight of 334.38 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopyrimidin-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 175219682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).