(2R)-2-[2-[5-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]ethyl]pyrrolidine-1-carboxylic acid

C28H30N6O3 — CID 123329798

IUPAC(2R)-2-[2-[5-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]ethyl]pyrrolidine-1-carboxylic acid
SMILESN#Cc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(CC[C@@H]4CCCN4C(=O)O)c3)n2)c1
InChIInChI=1S/C28H30N6O3/c29-19-20-3-1-4-21(17-20)25-10-11-30-27(32-25)31-23-7-9-26(33-13-15-37-16-14-33)22(18-23)6-8-24-5-2-12-34(24)28(35)36/h1,3-4,7,9-11,17-18,24H,2,5-6,8,12-16H2,(H,35,36)(H,30,31,32)/t24-/m0/s1
InChIKeyMOUGZIPHIYGWEB-DEOSSOPVSA-N
MW498.59 g/mol
LogP4.67
Rot. Bonds7

About (2R)-2-[2-[5-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]ethyl]pyrrolidine-1-carboxylic acid

(2R)-2-[2-[5-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]ethyl]pyrrolidine-1-carboxylic acid (PubChem CID 123329798) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is (2R)-2-[2-[5-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]ethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[2-[5-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]ethyl]pyrrolidine-1-carboxylic acid
PubChem CID123329798
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name(2R)-2-[2-[5-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]ethyl]pyrrolidine-1-carboxylic acid
SMILESN#Cc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(CC[C@@H]4CCCN4C(=O)O)c3)n2)c1
InChIInChI=1S/C28H30N6O3/c29-19-20-3-1-4-21(17-20)25-10-11-30-27(32-25)31-23-7-9-26(33-13-15-37-16-14-33)22(18-23)6-8-24-5-2-12-34(24)28(35)36/h1,3-4,7,9-11,17-18,24H,2,5-6,8,12-16H2,(H,35,36)(H,30,31,32)/t24-/m0/s1
InChIKeyMOUGZIPHIYGWEB-DEOSSOPVSA-N
XLogP4.67
TPSA114.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.67
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

tert-butyl N-[[5-[[4-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]carbamate
CID 58102630
N-[3-[3-[2-[3-(aminomethyl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]phenoxy]propyl]-2-methylpropanamide
CID 163532698
1-[[5-[[4-[4-(2-aminoethoxy)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylic acid
CID 58102648
2-cyano-N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25062228
cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87601400
N-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69024259
5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 56593541
[1-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methyl]piperidin-2-yl]methanol
CID 11554376
1-[[3-[2-(1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinazolin-8-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 143861762
(2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69022773
4-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxymethyl]-4-morpholin-4-ylanilino]pyrimidin-4-yl]benzoic acid
CID 166871649
N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51357563

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[5-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]ethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-[2-[5-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]ethyl]pyrrolidine-1-carboxylic acid (CID 123329798) is (2R)-2-[2-[5-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]ethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[2-[5-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]ethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[2-[5-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]ethyl]pyrrolidine-1-carboxylic acid is N#Cc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(CC[C@@H]4CCCN4C(=O)O)c3)n2)c1.
What is the InChIKey of (2R)-2-[2-[5-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]ethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is MOUGZIPHIYGWEB-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30N6O3/c29-19-20-3-1-4-21(17-20)25-10-11-30-27(32-25)31-23-7-9-26(33-13-15-37-16-14-33)22(18-23)6-8-24-5-2-12-34(24)28(35)36/h1,3-4,7,9-11,17-18,24H,2,5-6,8,12-16H2,(H,35,36)(H,30,31,32)/t24-/m0/s1.
What are the key properties of (2R)-2-[2-[5-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]ethyl]pyrrolidine-1-carboxylic acid?
(2R)-2-[2-[5-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]ethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 498.59 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[5-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]ethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 123329798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).