oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate

C30H32N6O5 — CID 25215249

IUPACoxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
SMILESCc1cnc(Nc2ccc(N3CCOCC3)c(C(=O)OC3CCOCC3)c2)nc1-c1ccc(C(=O)N(C)C#N)cc1
InChIInChI=1S/C30H32N6O5/c1-20-18-32-30(34-27(20)21-3-5-22(6-4-21)28(37)35(2)19-31)33-23-7-8-26(36-11-15-40-16-12-36)25(17-23)29(38)41-24-9-13-39-14-10-24/h3-8,17-18,24H,9-16H2,1-2H3,(H,32,33,34)
InChIKeyUERMQPWCROGACM-UHFFFAOYSA-N
MW556.62 g/mol
LogP3.92
Rot. Bonds7

About oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate

oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate (PubChem CID 25215249) has the molecular formula C30H32N6O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate.

Molecular Properties

Compound Nameoxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
PubChem CID25215249
Molecular FormulaC30H32N6O5
Molecular Weight556.62 g/mol
Exact Mass556.24
IUPAC Nameoxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
SMILESCc1cnc(Nc2ccc(N3CCOCC3)c(C(=O)OC3CCOCC3)c2)nc1-c1ccc(C(=O)N(C)C#N)cc1
InChIInChI=1S/C30H32N6O5/c1-20-18-32-30(34-27(20)21-3-5-22(6-4-21)28(37)35(2)19-31)33-23-7-8-26(36-11-15-40-16-12-36)25(17-23)29(38)41-24-9-13-39-14-10-24/h3-8,17-18,24H,9-16H2,1-2H3,(H,32,33,34)
InChIKeyUERMQPWCROGACM-UHFFFAOYSA-N
XLogP3.92
TPSA129.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87601564
5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid
CID 87602363
cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87601400
CID 87638303
CID 87638303
propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87602514
N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide
CID 72725627
O-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate
CID 91124452
N-(cyanomethyl)-4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 154930950
tert-butyl 4-[4-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 156781748
N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]pyrrolidine-1-carboxamide
CID 155700271
[4-(dimethylamino)piperidin-1-yl]-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidin-5-yl]methanone
CID 166636063
1-[4-[2-[[1-[1-(cyanomethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile
CID 150342470

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate?
The IUPAC name of oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate (CID 25215249) is oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate.
What is the SMILES notation for oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate?
The canonical SMILES for oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate is Cc1cnc(Nc2ccc(N3CCOCC3)c(C(=O)OC3CCOCC3)c2)nc1-c1ccc(C(=O)N(C)C#N)cc1.
What is the InChIKey of oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate?
The InChIKey is UERMQPWCROGACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O5/c1-20-18-32-30(34-27(20)21-3-5-22(6-4-21)28(37)35(2)19-31)33-23-7-8-26(36-11-15-40-16-12-36)25(17-23)29(38)41-24-9-13-39-14-10-24/h3-8,17-18,24H,9-16H2,1-2H3,(H,32,33,34).
What are the key properties of oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate?
oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate has a molecular weight of 556.62 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 25215249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).