4-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxymethyl]-4-morpholin-4-ylanilino]pyrimidin-4-yl]benzoic acid

C31H39N5O6 — CID 166871649

IUPAC4-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxymethyl]-4-morpholin-4-ylanilino]pyrimidin-4-yl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCCCOCc1cc(Nc2nccc(-c3ccc(C(=O)O)cc3)n2)ccc1N1CCOCC1
InChIInChI=1S/C31H39N5O6/c1-31(2,3)42-30(39)33-13-4-5-17-41-21-24-20-25(10-11-27(24)36-15-18-40-19-16-36)34-29-32-14-12-26(35-29)22-6-8-23(9-7-22)28(37)38/h6-12,14,20H,4-5,13,15-19,21H2,1-3H3,(H,33,39)(H,37,38)(H,32,34,35)
InChIKeyUUURDVJEIPZPQM-UHFFFAOYSA-N
MW577.68 g/mol
LogP5.24
Rot. Bonds12

About 4-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxymethyl]-4-morpholin-4-ylanilino]pyrimidin-4-yl]benzoic acid

4-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxymethyl]-4-morpholin-4-ylanilino]pyrimidin-4-yl]benzoic acid (PubChem CID 166871649) has the molecular formula C31H39N5O6 and a molecular weight of 577.68 g/mol. Its IUPAC name is 4-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxymethyl]-4-morpholin-4-ylanilino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxymethyl]-4-morpholin-4-ylanilino]pyrimidin-4-yl]benzoic acid
PubChem CID166871649
Molecular FormulaC31H39N5O6
Molecular Weight577.68 g/mol
Exact Mass577.29
IUPAC Name4-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxymethyl]-4-morpholin-4-ylanilino]pyrimidin-4-yl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCCCOCc1cc(Nc2nccc(-c3ccc(C(=O)O)cc3)n2)ccc1N1CCOCC1
InChIInChI=1S/C31H39N5O6/c1-31(2,3)42-30(39)33-13-4-5-17-41-21-24-20-25(10-11-27(24)36-15-18-40-19-16-36)34-29-32-14-12-26(35-29)22-6-8-23(9-7-22)28(37)38/h6-12,14,20H,4-5,13,15-19,21H2,1-3H3,(H,33,39)(H,37,38)(H,32,34,35)
InChIKeyUUURDVJEIPZPQM-UHFFFAOYSA-N
XLogP5.24
TPSA135.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
tert-butyl N-[3-[4-[2-[3-(hydroxymethyl)-4-piperidin-1-ylanilino]pyrimidin-4-yl]phenyl]propyl]carbamate
CID 70252709
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-[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
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
tert-butyl N-[3-[methyl-[[4-[2-[3-morpholin-4-yl-5-(2-oxoethyl)anilino]pyrimidin-4-yl]phenyl]methyl]amino]propyl]carbamate
CID 163445782
O-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate
CID 91124452
propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87602514
cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87601400
2-cyclopropyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethanone
CID 157060692
N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 90875242

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxymethyl]-4-morpholin-4-ylanilino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxymethyl]-4-morpholin-4-ylanilino]pyrimidin-4-yl]benzoic acid (CID 166871649) is 4-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxymethyl]-4-morpholin-4-ylanilino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxymethyl]-4-morpholin-4-ylanilino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxymethyl]-4-morpholin-4-ylanilino]pyrimidin-4-yl]benzoic acid is CC(C)(C)OC(=O)NCCCCOCc1cc(Nc2nccc(-c3ccc(C(=O)O)cc3)n2)ccc1N1CCOCC1.
What is the InChIKey of 4-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxymethyl]-4-morpholin-4-ylanilino]pyrimidin-4-yl]benzoic acid?
The InChIKey is UUURDVJEIPZPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O6/c1-31(2,3)42-30(39)33-13-4-5-17-41-21-24-20-25(10-11-27(24)36-15-18-40-19-16-36)34-29-32-14-12-26(35-29)22-6-8-23(9-7-22)28(37)38/h6-12,14,20H,4-5,13,15-19,21H2,1-3H3,(H,33,39)(H,37,38)(H,32,34,35).
What are the key properties of 4-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxymethyl]-4-morpholin-4-ylanilino]pyrimidin-4-yl]benzoic acid?
4-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxymethyl]-4-morpholin-4-ylanilino]pyrimidin-4-yl]benzoic acid has a molecular weight of 577.68 g/mol, XLogP of 5.24, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxymethyl]-4-morpholin-4-ylanilino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 166871649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).