2-[1-[4-[(4-methoxypyrimidin-2-yl)amino]benzoyl]pyrrolidin-3-yl]acetonitrile

C18H19N5O2 — CID 166300069

IUPAC2-[1-[4-[(4-methoxypyrimidin-2-yl)amino]benzoyl]pyrrolidin-3-yl]acetonitrile
SMILESCOc1ccnc(Nc2ccc(C(=O)N3CCC(CC#N)C3)cc2)n1
InChIInChI=1S/C18H19N5O2/c1-25-16-7-10-20-18(22-16)21-15-4-2-14(3-5-15)17(24)23-11-8-13(12-23)6-9-19/h2-5,7,10,13H,6,8,11-12H2,1H3,(H,20,21,22)
InChIKeyDAYJMWXAGUUUFY-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.60
Rot. Bonds5

About 2-[1-[4-[(4-methoxypyrimidin-2-yl)amino]benzoyl]pyrrolidin-3-yl]acetonitrile

2-[1-[4-[(4-methoxypyrimidin-2-yl)amino]benzoyl]pyrrolidin-3-yl]acetonitrile (PubChem CID 166300069) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[1-[4-[(4-methoxypyrimidin-2-yl)amino]benzoyl]pyrrolidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[4-[(4-methoxypyrimidin-2-yl)amino]benzoyl]pyrrolidin-3-yl]acetonitrile
PubChem CID166300069
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name2-[1-[4-[(4-methoxypyrimidin-2-yl)amino]benzoyl]pyrrolidin-3-yl]acetonitrile
SMILESCOc1ccnc(Nc2ccc(C(=O)N3CCC(CC#N)C3)cc2)n1
InChIInChI=1S/C18H19N5O2/c1-25-16-7-10-20-18(22-16)21-15-4-2-14(3-5-15)17(24)23-11-8-13(12-23)6-9-19/h2-5,7,10,13H,6,8,11-12H2,1H3,(H,20,21,22)
InChIKeyDAYJMWXAGUUUFY-UHFFFAOYSA-N
XLogP2.60
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(ethylaminomethyl)piperidin-1-yl]-[4-[(4-methoxypyrimidin-2-yl)amino]phenyl]methanone
CID 154847439
4-[(4-methoxypyrimidin-2-yl)amino]benzoic acid
CID 43378936
3-cyclopentyl-3-[4-[2-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014647
4-[(3S)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile
CID 95094460
[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 129367707
(3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile
CID 58014315
3-cyclopentyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014585
(3-hydroxypyrrolidin-1-yl)-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 67037233
[4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 59468364
(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
CID 142946360
3-(cyanomethyl)-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
CID 69032406
2-[1-ethylsulfonyl-3-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 58014558

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(4-methoxypyrimidin-2-yl)amino]benzoyl]pyrrolidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[4-[(4-methoxypyrimidin-2-yl)amino]benzoyl]pyrrolidin-3-yl]acetonitrile (CID 166300069) is 2-[1-[4-[(4-methoxypyrimidin-2-yl)amino]benzoyl]pyrrolidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[4-[(4-methoxypyrimidin-2-yl)amino]benzoyl]pyrrolidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[4-[(4-methoxypyrimidin-2-yl)amino]benzoyl]pyrrolidin-3-yl]acetonitrile is COc1ccnc(Nc2ccc(C(=O)N3CCC(CC#N)C3)cc2)n1.
What is the InChIKey of 2-[1-[4-[(4-methoxypyrimidin-2-yl)amino]benzoyl]pyrrolidin-3-yl]acetonitrile?
The InChIKey is DAYJMWXAGUUUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-25-16-7-10-20-18(22-16)21-15-4-2-14(3-5-15)17(24)23-11-8-13(12-23)6-9-19/h2-5,7,10,13H,6,8,11-12H2,1H3,(H,20,21,22).
What are the key properties of 2-[1-[4-[(4-methoxypyrimidin-2-yl)amino]benzoyl]pyrrolidin-3-yl]acetonitrile?
2-[1-[4-[(4-methoxypyrimidin-2-yl)amino]benzoyl]pyrrolidin-3-yl]acetonitrile has a molecular weight of 337.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(4-methoxypyrimidin-2-yl)amino]benzoyl]pyrrolidin-3-yl]acetonitrile is sourced from PubChem (CID 166300069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).