4-[[4-[(1S,4S)-5-(2-cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide

C21H23N7O2 — CID 134812674

IUPAC4-[[4-[(1S,4S)-5-(2-cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(Nc2nccc(N3C[C@@H]4C[C@H]3CN4C(=O)CC#N)n2)cc1
InChIInChI=1S/C21H23N7O2/c1-2-23-20(30)14-3-5-15(6-4-14)25-21-24-10-8-18(26-21)27-12-17-11-16(27)13-28(17)19(29)7-9-22/h3-6,8,10,16-17H,2,7,11-13H2,1H3,(H,23,30)(H,24,25,26)/t16-,17-/m0/s1
InChIKeyYUJXKTRZTBIDCL-IRXDYDNUSA-N
MW405.46 g/mol
LogP1.67
Rot. Bonds6

About 4-[[4-[(1S,4S)-5-(2-cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide

4-[[4-[(1S,4S)-5-(2-cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide (PubChem CID 134812674) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 4-[[4-[(1S,4S)-5-(2-cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[[4-[(1S,4S)-5-(2-cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide
PubChem CID134812674
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name4-[[4-[(1S,4S)-5-(2-cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(Nc2nccc(N3C[C@@H]4C[C@H]3CN4C(=O)CC#N)n2)cc1
InChIInChI=1S/C21H23N7O2/c1-2-23-20(30)14-3-5-15(6-4-14)25-21-24-10-8-18(26-21)27-12-17-11-16(27)13-28(17)19(29)7-9-22/h3-6,8,10,16-17H,2,7,11-13H2,1H3,(H,23,30)(H,24,25,26)/t16-,17-/m0/s1
InChIKeyYUJXKTRZTBIDCL-IRXDYDNUSA-N
XLogP1.67
TPSA114.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[(1S,4S)-5-(2-cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide with MolForge

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Related Compounds

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CID 90052320
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2-cyano-4-(cyclohexylamino)-N-{2-[4-(pyrrolidin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
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CID 16108902
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[4-(pyrrolidin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
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N-(4-(((3S)-3-(dimethylamino)pyrrolidin-1-yl)carbonyl)phenyl)-5-fluoro-4-(2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl)pyrimidin-2-amine
CID 16113377
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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1S,4S)-5-(2-cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide?
The IUPAC name of 4-[[4-[(1S,4S)-5-(2-cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide (CID 134812674) is 4-[[4-[(1S,4S)-5-(2-cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide.
What is the SMILES notation for 4-[[4-[(1S,4S)-5-(2-cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide?
The canonical SMILES for 4-[[4-[(1S,4S)-5-(2-cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide is CCNC(=O)c1ccc(Nc2nccc(N3C[C@@H]4C[C@H]3CN4C(=O)CC#N)n2)cc1.
What is the InChIKey of 4-[[4-[(1S,4S)-5-(2-cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide?
The InChIKey is YUJXKTRZTBIDCL-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-2-23-20(30)14-3-5-15(6-4-14)25-21-24-10-8-18(26-21)27-12-17-11-16(27)13-28(17)19(29)7-9-22/h3-6,8,10,16-17H,2,7,11-13H2,1H3,(H,23,30)(H,24,25,26)/t16-,17-/m0/s1.
What are the key properties of 4-[[4-[(1S,4S)-5-(2-cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide?
4-[[4-[(1S,4S)-5-(2-cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide has a molecular weight of 405.46 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1S,4S)-5-(2-cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide is sourced from PubChem (CID 134812674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).