(2R)-2-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-5-oxopyrrolidine-1-carboxamide

C26H28N6O3 — CID 91571581

IUPAC(2R)-2-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-5-oxopyrrolidine-1-carboxamide
SMILESC[C@@H]1CCC(=O)N1C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C26H28N6O3/c1-18-2-11-24(33)32(18)26(34)29-21-5-3-19(4-6-21)23-12-13-27-25(30-23)28-20-7-9-22(10-8-20)31-14-16-35-17-15-31/h3-10,12-13,18H,2,11,14-17H2,1H3,(H,29,34)(H,27,28,30)/t18-/m1/s1
InChIKeyKHOVGPUOBUSCPM-GOSISDBHSA-N
MW472.55 g/mol
LogP4.27
Rot. Bonds5

About (2R)-2-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-5-oxopyrrolidine-1-carboxamide

(2R)-2-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-5-oxopyrrolidine-1-carboxamide (PubChem CID 91571581) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is (2R)-2-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-5-oxopyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-5-oxopyrrolidine-1-carboxamide
PubChem CID91571581
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name(2R)-2-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-5-oxopyrrolidine-1-carboxamide
SMILESC[C@@H]1CCC(=O)N1C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C26H28N6O3/c1-18-2-11-24(33)32(18)26(34)29-21-5-3-19(4-6-21)23-12-13-27-25(30-23)28-20-7-9-22(10-8-20)31-14-16-35-17-15-31/h3-10,12-13,18H,2,11,14-17H2,1H3,(H,29,34)(H,27,28,30)/t18-/m1/s1
InChIKeyKHOVGPUOBUSCPM-GOSISDBHSA-N
XLogP4.27
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.27
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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Related Compounds

N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide
CID 159909500
2-cyano-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25060146
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
(2R)-2-amino-3-hydroxy-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]butanamide
CID 69022530
2-cyclopropyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethanone
CID 157060692
(2R)-1-tert-butyl-2-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 87724908
2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 154271986
(2R)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-propan-2-ylpyrrolidin-1-ium-2-carboxamide
CID 87660712
(2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 70315153
N-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 25060415
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-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 90875242

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-5-oxopyrrolidine-1-carboxamide?
The IUPAC name of (2R)-2-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-5-oxopyrrolidine-1-carboxamide (CID 91571581) is (2R)-2-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-5-oxopyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-2-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-5-oxopyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-2-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-5-oxopyrrolidine-1-carboxamide is C[C@@H]1CCC(=O)N1C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.
What is the InChIKey of (2R)-2-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-5-oxopyrrolidine-1-carboxamide?
The InChIKey is KHOVGPUOBUSCPM-GOSISDBHSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-18-2-11-24(33)32(18)26(34)29-21-5-3-19(4-6-21)23-12-13-27-25(30-23)28-20-7-9-22(10-8-20)31-14-16-35-17-15-31/h3-10,12-13,18H,2,11,14-17H2,1H3,(H,29,34)(H,27,28,30)/t18-/m1/s1.
What are the key properties of (2R)-2-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-5-oxopyrrolidine-1-carboxamide?
(2R)-2-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-5-oxopyrrolidine-1-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-5-oxopyrrolidine-1-carboxamide is sourced from PubChem (CID 91571581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).