4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide;N-[4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]acetamide

C45H42N12O2 — CID 158864698

IUPAC4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide;N-[4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cc1.N#Cc1cc(-c2ccnc(Nc3ccc(C(N)=O)cc3)n2)ccc1N1CCCC1
InChIInChI=1S/C23H22N6O.C22H20N6O/c1-16(30)26-19-5-7-20(8-6-19)27-23-25-11-10-21(28-23)17-4-9-22(18(14-17)15-24)29-12-2-3-13-29;23-14-17-13-16(5-8-20(17)28-11-1-2-12-28)19-9-10-25-22(27-19)26-18-6-3-15(4-7-18)21(24)29/h4-11,14H,2-3,12-13H2,1H3,(H,26,30)(H,25,27,28);3-10,13H,1-2,11-12H2,(H2,24,29)(H,25,26,27)
InChIKeyJBBSOYLOINZMRK-UHFFFAOYSA-N
MW782.91 g/mol
LogP7.78
Rot. Bonds10

About 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide;N-[4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]acetamide

4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide;N-[4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 158864698) has the molecular formula C45H42N12O2 and a molecular weight of 782.91 g/mol. Its IUPAC name is 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide;N-[4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound Name4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide;N-[4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID158864698
Molecular FormulaC45H42N12O2
Molecular Weight782.91 g/mol
Exact Mass782.36
IUPAC Name4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide;N-[4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cc1.N#Cc1cc(-c2ccnc(Nc3ccc(C(N)=O)cc3)n2)ccc1N1CCCC1
InChIInChI=1S/C23H22N6O.C22H20N6O/c1-16(30)26-19-5-7-20(8-6-19)27-23-25-11-10-21(28-23)17-4-9-22(18(14-17)15-24)29-12-2-3-13-29;23-14-17-13-16(5-8-20(17)28-11-1-2-12-28)19-9-10-25-22(27-19)26-18-6-3-15(4-7-18)21(24)29/h4-11,14H,2-3,12-13H2,1H3,(H,26,30)(H,25,27,28);3-10,13H,1-2,11-12H2,(H2,24,29)(H,25,26,27)
InChIKeyJBBSOYLOINZMRK-UHFFFAOYSA-N
XLogP7.78
TPSA201.87 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.91
LogP ≤ 57.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide;N-[4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]acetamide with MolForge

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Related Compounds

5-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1-methylpyrazole-3-carboxamide
CID 56646021
3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide
CID 56646631
[2-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1,3-oxazol-5-yl] carbamate
CID 118035883
5-[2-[3-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 162138236
2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 59588113
5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 56593541
5-[2-[(3-methyl-1,2-oxazol-5-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 56645831
[(2R)-1-[2-cyano-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]pyrrolidin-2-yl] carbamate
CID 118035891
N-[4-[2-(3-bromo-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid
CID 161408755
4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzamide
CID 69235477
4-amino-4-[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]imino-2-methyliminobutanoic acid
CID 123663680
4-[[4-[4-(4,5-dihydroimidazol-1-yl)phenyl]pyrimidin-2-yl]amino]benzamide
CID 142946370

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide;N-[4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide;N-[4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]acetamide (CID 158864698) is 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide;N-[4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide;N-[4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide;N-[4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cc1.N#Cc1cc(-c2ccnc(Nc3ccc(C(N)=O)cc3)n2)ccc1N1CCCC1.
What is the InChIKey of 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide;N-[4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is JBBSOYLOINZMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O.C22H20N6O/c1-16(30)26-19-5-7-20(8-6-19)27-23-25-11-10-21(28-23)17-4-9-22(18(14-17)15-24)29-12-2-3-13-29;23-14-17-13-16(5-8-20(17)28-11-1-2-12-28)19-9-10-25-22(27-19)26-18-6-3-15(4-7-18)21(24)29/h4-11,14H,2-3,12-13H2,1H3,(H,26,30)(H,25,27,28);3-10,13H,1-2,11-12H2,(H2,24,29)(H,25,26,27).
What are the key properties of 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide;N-[4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]acetamide?
4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide;N-[4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 782.91 g/mol, XLogP of 7.78, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide;N-[4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 158864698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).