4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide

C23H19ClN6O3 — CID 170790883

IUPAC4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
SMILESN#CCNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4=O)cc3)ncc2Cl)cc1
InChIInChI=1S/C23H19ClN6O3/c24-19-13-27-23(28-17-5-7-18(8-6-17)30-11-12-33-14-20(30)31)29-21(19)15-1-3-16(4-2-15)22(32)26-10-9-25/h1-8,13H,10-12,14H2,(H,26,32)(H,27,28,29)
InChIKeyKHPMAYKSFWEOQF-UHFFFAOYSA-N
MW462.90 g/mol
LogP3.16
Rot. Bonds6

About 4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide

4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide (PubChem CID 170790883) has the molecular formula C23H19ClN6O3 and a molecular weight of 462.90 g/mol. Its IUPAC name is 4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide.

Molecular Properties

Compound Name4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
PubChem CID170790883
Molecular FormulaC23H19ClN6O3
Molecular Weight462.90 g/mol
Exact Mass462.12
IUPAC Name4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
SMILESN#CCNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4=O)cc3)ncc2Cl)cc1
InChIInChI=1S/C23H19ClN6O3/c24-19-13-27-23(28-17-5-7-18(8-6-17)30-11-12-33-14-20(30)31)29-21(19)15-1-3-16(4-2-15)22(32)26-10-9-25/h1-8,13H,10-12,14H2,(H,26,32)(H,27,28,29)
InChIKeyKHPMAYKSFWEOQF-UHFFFAOYSA-N
XLogP3.16
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 154927982
4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 159699553
5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid
CID 87602363
propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87601564
2-cyano-N-[4-(3-oxomorpholin-4-yl)phenyl]acetamide
CID 168524282
N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzamide
CID 25059367
N-(cyanomethyl)-4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]benzamide
CID 72714990
4-[4-[[5-chloro-4-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]morpholin-3-one
CID 178013183
N-(cyanomethyl)-4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 154930950
3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 71713180
4-[4-[5-chloro-2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile
CID 157319575
1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 147633581

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide?
The IUPAC name of 4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide (CID 170790883) is 4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide.
What is the SMILES notation for 4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide?
The canonical SMILES for 4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide is N#CCNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4=O)cc3)ncc2Cl)cc1.
What is the InChIKey of 4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide?
The InChIKey is KHPMAYKSFWEOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O3/c24-19-13-27-23(28-17-5-7-18(8-6-17)30-11-12-33-14-20(30)31)29-21(19)15-1-3-16(4-2-15)22(32)26-10-9-25/h1-8,13H,10-12,14H2,(H,26,32)(H,27,28,29).
What are the key properties of 4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide?
4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide has a molecular weight of 462.90 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide is sourced from PubChem (CID 170790883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).