5-[[4-[4-[cyanomethyl(2-oxopropanoyl)amino]phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylbenzamide

C30H34N8O4 — CID 145473426

IUPAC5-[[4-[4-[cyanomethyl(2-oxopropanoyl)amino]phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylbenzamide
SMILESCC(=O)C(=O)N(CC#N)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(C(=O)NCCN(C)C)c3)n2)cc1
InChIInChI=1S/C30H34N8O4/c1-21(39)29(41)38(14-11-31)24-7-4-22(5-8-24)26-10-12-33-30(35-26)34-23-6-9-27(37-16-18-42-19-17-37)25(20-23)28(40)32-13-15-36(2)3/h4-10,12,20H,13-19H2,1-3H3,(H,32,40)(H,33,34,35)
InChIKeyLVRZPADKPNBOSI-UHFFFAOYSA-N
MW570.65 g/mol
LogP2.46
Rot. Bonds11

About 5-[[4-[4-[cyanomethyl(2-oxopropanoyl)amino]phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylbenzamide

5-[[4-[4-[cyanomethyl(2-oxopropanoyl)amino]phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylbenzamide (PubChem CID 145473426) has the molecular formula C30H34N8O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is 5-[[4-[4-[cyanomethyl(2-oxopropanoyl)amino]phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylbenzamide.

Molecular Properties

Compound Name5-[[4-[4-[cyanomethyl(2-oxopropanoyl)amino]phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylbenzamide
PubChem CID145473426
Molecular FormulaC30H34N8O4
Molecular Weight570.65 g/mol
Exact Mass570.27
IUPAC Name5-[[4-[4-[cyanomethyl(2-oxopropanoyl)amino]phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylbenzamide
SMILESCC(=O)C(=O)N(CC#N)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(C(=O)NCCN(C)C)c3)n2)cc1
InChIInChI=1S/C30H34N8O4/c1-21(39)29(41)38(14-11-31)24-7-4-22(5-8-24)26-10-12-33-30(35-26)34-23-6-9-27(37-16-18-42-19-17-37)25(20-23)28(40)32-13-15-36(2)3/h4-10,12,20H,13-19H2,1-3H3,(H,32,40)(H,33,34,35)
InChIKeyLVRZPADKPNBOSI-UHFFFAOYSA-N
XLogP2.46
TPSA143.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.65
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87602514
O-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate
CID 91124452
cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87601400
3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide
CID 56646631
N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 90875242
N-(cyanomethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide
CID 25061682
2-cyano-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25060146
2-[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethylideneamino]acetonitrile
CID 123631731
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
N-cyano-4-[2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzamide
CID 178034834
N-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 25060415
5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid
CID 87602363

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[cyanomethyl(2-oxopropanoyl)amino]phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylbenzamide?
The IUPAC name of 5-[[4-[4-[cyanomethyl(2-oxopropanoyl)amino]phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylbenzamide (CID 145473426) is 5-[[4-[4-[cyanomethyl(2-oxopropanoyl)amino]phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylbenzamide.
What is the SMILES notation for 5-[[4-[4-[cyanomethyl(2-oxopropanoyl)amino]phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylbenzamide?
The canonical SMILES for 5-[[4-[4-[cyanomethyl(2-oxopropanoyl)amino]phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylbenzamide is CC(=O)C(=O)N(CC#N)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(C(=O)NCCN(C)C)c3)n2)cc1.
What is the InChIKey of 5-[[4-[4-[cyanomethyl(2-oxopropanoyl)amino]phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylbenzamide?
The InChIKey is LVRZPADKPNBOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O4/c1-21(39)29(41)38(14-11-31)24-7-4-22(5-8-24)26-10-12-33-30(35-26)34-23-6-9-27(37-16-18-42-19-17-37)25(20-23)28(40)32-13-15-36(2)3/h4-10,12,20H,13-19H2,1-3H3,(H,32,40)(H,33,34,35).
What are the key properties of 5-[[4-[4-[cyanomethyl(2-oxopropanoyl)amino]phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylbenzamide?
5-[[4-[4-[cyanomethyl(2-oxopropanoyl)amino]phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylbenzamide has a molecular weight of 570.65 g/mol, XLogP of 2.46, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[cyanomethyl(2-oxopropanoyl)amino]phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylbenzamide is sourced from PubChem (CID 145473426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).