N-(2-cyanopropan-2-yl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide

C25H26N6O2 — CID 25061950

IUPACN-(2-cyanopropan-2-yl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
SMILESCC(C)(C#N)NC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C25H26N6O2/c1-25(2,17-26)30-23(32)19-5-3-18(4-6-19)22-11-12-27-24(29-22)28-20-7-9-21(10-8-20)31-13-15-33-16-14-31/h3-12H,13-16H2,1-2H3,(H,30,32)(H,27,28,29)
InChIKeyXRZVCGWERZVRNT-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.76
Rot. Bonds6

About N-(2-cyanopropan-2-yl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide

N-(2-cyanopropan-2-yl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide (PubChem CID 25061950) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
PubChem CID25061950
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC NameN-(2-cyanopropan-2-yl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
SMILESCC(C)(C#N)NC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C25H26N6O2/c1-25(2,17-26)30-23(32)19-5-3-18(4-6-19)22-11-12-27-24(29-22)28-20-7-9-21(10-8-20)31-13-15-33-16-14-31/h3-12H,13-16H2,1-2H3,(H,30,32)(H,27,28,29)
InChIKeyXRZVCGWERZVRNT-UHFFFAOYSA-N
XLogP3.76
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide (CID 25061950) is N-(2-cyanopropan-2-yl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide is CC(C)(C#N)NC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.
What is the InChIKey of N-(2-cyanopropan-2-yl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The InChIKey is XRZVCGWERZVRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-25(2,17-26)30-23(32)19-5-3-18(4-6-19)22-11-12-27-24(29-22)28-20-7-9-21(10-8-20)31-13-15-33-16-14-31/h3-12H,13-16H2,1-2H3,(H,30,32)(H,27,28,29).
What are the key properties of N-(2-cyanopropan-2-yl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
N-(2-cyanopropan-2-yl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide has a molecular weight of 442.52 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 25061950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).