N-(cyanomethyl)-4-[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide

C24H24N6O3 — CID 25060677

IUPACN-(cyanomethyl)-4-[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
SMILESCOc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1ccc(C(=O)NCC#N)cc1
InChIInChI=1S/C24H24N6O3/c1-32-21-16-27-24(28-19-6-8-20(9-7-19)30-12-14-33-15-13-30)29-22(21)17-2-4-18(5-3-17)23(31)26-11-10-25/h2-9,16H,11-15H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyPQAPIAXNANSJSC-UHFFFAOYSA-N
MW444.50 g/mol
LogP2.99
Rot. Bonds7

About N-(cyanomethyl)-4-[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide

N-(cyanomethyl)-4-[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide (PubChem CID 25060677) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is N-(cyanomethyl)-4-[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
PubChem CID25060677
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC NameN-(cyanomethyl)-4-[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
SMILESCOc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1ccc(C(=O)NCC#N)cc1
InChIInChI=1S/C24H24N6O3/c1-32-21-16-27-24(28-19-6-8-20(9-7-19)30-12-14-33-15-13-30)29-22(21)17-2-4-18(5-3-17)23(31)26-11-10-25/h2-9,16H,11-15H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyPQAPIAXNANSJSC-UHFFFAOYSA-N
XLogP2.99
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The IUPAC name of N-(cyanomethyl)-4-[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide (CID 25060677) is N-(cyanomethyl)-4-[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-4-[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(cyanomethyl)-4-[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide is COc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1ccc(C(=O)NCC#N)cc1.
What is the InChIKey of N-(cyanomethyl)-4-[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The InChIKey is PQAPIAXNANSJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-32-21-16-27-24(28-19-6-8-20(9-7-19)30-12-14-33-15-13-30)29-22(21)17-2-4-18(5-3-17)23(31)26-11-10-25/h2-9,16H,11-15H2,1H3,(H,26,31)(H,27,28,29).
What are the key properties of N-(cyanomethyl)-4-[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
N-(cyanomethyl)-4-[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide has a molecular weight of 444.50 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 25060677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).