1-[[5-[[4-[4-(2-aminoethoxy)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylic acid

C29H36N6O4 — CID 58102648

IUPAC1-[[5-[[4-[4-(2-aminoethoxy)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylic acid
SMILESNCCOc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(CN4CCC(C(=O)O)CC4)c3)n2)cc1
InChIInChI=1S/C29H36N6O4/c30-10-16-39-25-4-1-21(2-5-25)26-7-11-31-29(33-26)32-24-3-6-27(35-14-17-38-18-15-35)23(19-24)20-34-12-8-22(9-13-34)28(36)37/h1-7,11,19,22H,8-10,12-18,20,30H2,(H,36,37)(H,31,32,33)
InChIKeyWKFBPCYQCYXUTL-UHFFFAOYSA-N
MW532.65 g/mol
LogP3.36
Rot. Bonds10

About 1-[[5-[[4-[4-(2-aminoethoxy)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylic acid

1-[[5-[[4-[4-(2-aminoethoxy)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 58102648) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is 1-[[5-[[4-[4-(2-aminoethoxy)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[[4-[4-(2-aminoethoxy)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylic acid
PubChem CID58102648
Molecular FormulaC29H36N6O4
Molecular Weight532.65 g/mol
Exact Mass532.28
IUPAC Name1-[[5-[[4-[4-(2-aminoethoxy)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylic acid
SMILESNCCOc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(CN4CCC(C(=O)O)CC4)c3)n2)cc1
InChIInChI=1S/C29H36N6O4/c30-10-16-39-25-4-1-21(2-5-25)26-7-11-31-29(33-26)32-24-3-6-27(35-14-17-38-18-15-35)23(19-24)20-34-12-8-22(9-13-34)28(36)37/h1-7,11,19,22H,8-10,12-18,20,30H2,(H,36,37)(H,31,32,33)
InChIKeyWKFBPCYQCYXUTL-UHFFFAOYSA-N
XLogP3.36
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-[2-[3-(aminomethyl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]phenoxy]propyl]-2-methylpropanamide
CID 163532698
4-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxymethyl]-4-morpholin-4-ylanilino]pyrimidin-4-yl]benzoic acid
CID 166871649
tert-butyl 1-[[5-[[4-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylate
CID 71276742
N-(3-cyclopropyl-4-morpholin-4-ylphenyl)-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine
CID 141304810
1-[[5-[[4-[4-(6-aminohexan-3-yl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]pyrrolidine-2-carbaldehyde
CID 143861801
2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 154271986
N-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69024259
(2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69022773
(2R)-2-[2-[5-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]ethyl]pyrrolidine-1-carboxylic acid
CID 123329798
tert-butyl N-[[5-[[4-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]carbamate
CID 58102630
cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87601400
N-(aminomethyl)-4-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]benzamide
CID 70864464

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[4-[4-(2-aminoethoxy)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[5-[[4-[4-(2-aminoethoxy)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylic acid (CID 58102648) is 1-[[5-[[4-[4-(2-aminoethoxy)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[5-[[4-[4-(2-aminoethoxy)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[5-[[4-[4-(2-aminoethoxy)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylic acid is NCCOc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(CN4CCC(C(=O)O)CC4)c3)n2)cc1.
What is the InChIKey of 1-[[5-[[4-[4-(2-aminoethoxy)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is WKFBPCYQCYXUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4/c30-10-16-39-25-4-1-21(2-5-25)26-7-11-31-29(33-26)32-24-3-6-27(35-14-17-38-18-15-35)23(19-24)20-34-12-8-22(9-13-34)28(36)37/h1-7,11,19,22H,8-10,12-18,20,30H2,(H,36,37)(H,31,32,33).
What are the key properties of 1-[[5-[[4-[4-(2-aminoethoxy)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylic acid?
1-[[5-[[4-[4-(2-aminoethoxy)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 532.65 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[4-[4-(2-aminoethoxy)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58102648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).