2-[[2-amino-5-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-pyridinyl]methoxy]benzonitrile

C26H27N5O2 — CID 175246388

IUPAC2-[[2-amino-5-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-pyridinyl]methoxy]benzonitrile
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc(-c3cnc(N)c(COc4ccccc4C#N)c3)cc2)C1
InChIInChI=1S/C26H27N5O2/c1-30(2)23-11-12-31(16-23)26(32)19-9-7-18(8-10-19)21-13-22(25(28)29-15-21)17-33-24-6-4-3-5-20(24)14-27/h3-10,13,15,23H,11-12,16-17H2,1-2H3,(H2,28,29)/t23-/m0/s1
InChIKeyGLWRKBHEVSZDBL-QHCPKHFHSA-N
MW441.54 g/mol
LogP3.56
Rot. Bonds6

About 2-[[2-amino-5-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-pyridinyl]methoxy]benzonitrile

2-[[2-amino-5-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-pyridinyl]methoxy]benzonitrile (PubChem CID 175246388) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-[[2-amino-5-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-pyridinyl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-[[2-amino-5-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-pyridinyl]methoxy]benzonitrile
PubChem CID175246388
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name2-[[2-amino-5-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-pyridinyl]methoxy]benzonitrile
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc(-c3cnc(N)c(COc4ccccc4C#N)c3)cc2)C1
InChIInChI=1S/C26H27N5O2/c1-30(2)23-11-12-31(16-23)26(32)19-9-7-18(8-10-19)21-13-22(25(28)29-15-21)17-33-24-6-4-3-5-20(24)14-27/h3-10,13,15,23H,11-12,16-17H2,1-2H3,(H2,28,29)/t23-/m0/s1
InChIKeyGLWRKBHEVSZDBL-QHCPKHFHSA-N
XLogP3.56
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 21111228
2-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 126453381
[4-[6-amino-5-[(2-chloro-4-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
CID 58886272
[4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-(3-aminopyrrolidin-1-yl)methanone
CID 21111227
[4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 126426652
[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
CID 58886220
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
N-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-4-phenylbenzamide
CID 24794963
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-(3-pyrazin-2-ylphenyl)methanone
CID 125179666
2-[[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile
CID 111561741
[4-(3-amino-1-phenyl-2H-pyrazin-6-yl)phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 174834148
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(6-iodo-3-pyridinyl)methanone
CID 134405988

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-5-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-pyridinyl]methoxy]benzonitrile?
The IUPAC name of 2-[[2-amino-5-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-pyridinyl]methoxy]benzonitrile (CID 175246388) is 2-[[2-amino-5-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-pyridinyl]methoxy]benzonitrile.
What is the SMILES notation for 2-[[2-amino-5-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-pyridinyl]methoxy]benzonitrile?
The canonical SMILES for 2-[[2-amino-5-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-pyridinyl]methoxy]benzonitrile is CN(C)[C@H]1CCN(C(=O)c2ccc(-c3cnc(N)c(COc4ccccc4C#N)c3)cc2)C1.
What is the InChIKey of 2-[[2-amino-5-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-pyridinyl]methoxy]benzonitrile?
The InChIKey is GLWRKBHEVSZDBL-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-30(2)23-11-12-31(16-23)26(32)19-9-7-18(8-10-19)21-13-22(25(28)29-15-21)17-33-24-6-4-3-5-20(24)14-27/h3-10,13,15,23H,11-12,16-17H2,1-2H3,(H2,28,29)/t23-/m0/s1.
What are the key properties of 2-[[2-amino-5-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-pyridinyl]methoxy]benzonitrile?
2-[[2-amino-5-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-pyridinyl]methoxy]benzonitrile has a molecular weight of 441.54 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-5-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-pyridinyl]methoxy]benzonitrile is sourced from PubChem (CID 175246388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).