4-[3-[3-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]propyl]benzenesulfonic acid

C28H32N6O5S — CID 135333825

IUPAC4-[3-[3-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]propyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CCCOc2cccc(Nc3ncnc4cnc(NCCN5CCOCC5)cc34)c2)cc1
InChIInChI=1S/C28H32N6O5S/c35-40(36,37)24-8-6-21(7-9-24)3-2-14-39-23-5-1-4-22(17-23)33-28-25-18-27(30-19-26(25)31-20-32-28)29-10-11-34-12-15-38-16-13-34/h1,4-9,17-20H,2-3,10-16H2,(H,29,30)(H,31,32,33)(H,35,36,37)
InChIKeyAHWADZGQBAWXFM-UHFFFAOYSA-N
MW564.67 g/mol
LogP3.77
Rot. Bonds12

About 4-[3-[3-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]propyl]benzenesulfonic acid

4-[3-[3-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]propyl]benzenesulfonic acid (PubChem CID 135333825) has the molecular formula C28H32N6O5S and a molecular weight of 564.67 g/mol. Its IUPAC name is 4-[3-[3-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]propyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[3-[3-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]propyl]benzenesulfonic acid
PubChem CID135333825
Molecular FormulaC28H32N6O5S
Molecular Weight564.67 g/mol
Exact Mass564.22
IUPAC Name4-[3-[3-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]propyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CCCOc2cccc(Nc3ncnc4cnc(NCCN5CCOCC5)cc34)c2)cc1
InChIInChI=1S/C28H32N6O5S/c35-40(36,37)24-8-6-21(7-9-24)3-2-14-39-23-5-1-4-22(17-23)33-28-25-18-27(30-19-26(25)31-20-32-28)29-10-11-34-12-15-38-16-13-34/h1,4-9,17-20H,2-3,10-16H2,(H,29,30)(H,31,32,33)(H,35,36,37)
InChIKeyAHWADZGQBAWXFM-UHFFFAOYSA-N
XLogP3.77
TPSA138.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.67
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide
CID 18535806
6-N-(2-morpholin-4-ylethyl)-4-N-(3-nitrophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709275
3-hexoxy-N-(2-morpholin-4-ylethyl)aniline
CID 54806895
4-(3-cyanoanilino)-6-(2-morpholin-4-ylethylamino)-1,7-naphthyridine-3-carbonitrile
CID 69181974
4-N-(3-methylphenyl)-2-N-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-1,3,5-triazine-2,4-diamine
CID 23536689
N-(4-isoquinolin-5-yloxy-3-methylphenyl)-6-(2-morpholin-4-ylethoxy)quinazolin-4-amine
CID 169223003
4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 23478586
N-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine
CID 68650109
4-N-(3-methylphenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10834412
7-(3-morpholin-4-ylpropoxy)-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 54490718
N-[4-(3-chloro-4-pyridin-2-yloxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-7-morpholin-4-ylhept-2-ynamide
CID 18535775
N-(3-methyl-4-quinolin-8-yloxyphenyl)-6-(4-morpholin-4-ylbutoxy)quinazolin-4-amine
CID 169222949

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]propyl]benzenesulfonic acid?
The IUPAC name of 4-[3-[3-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]propyl]benzenesulfonic acid (CID 135333825) is 4-[3-[3-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]propyl]benzenesulfonic acid.
What is the SMILES notation for 4-[3-[3-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]propyl]benzenesulfonic acid?
The canonical SMILES for 4-[3-[3-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]propyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(CCCOc2cccc(Nc3ncnc4cnc(NCCN5CCOCC5)cc34)c2)cc1.
What is the InChIKey of 4-[3-[3-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]propyl]benzenesulfonic acid?
The InChIKey is AHWADZGQBAWXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5S/c35-40(36,37)24-8-6-21(7-9-24)3-2-14-39-23-5-1-4-22(17-23)33-28-25-18-27(30-19-26(25)31-20-32-28)29-10-11-34-12-15-38-16-13-34/h1,4-9,17-20H,2-3,10-16H2,(H,29,30)(H,31,32,33)(H,35,36,37).
What are the key properties of 4-[3-[3-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]propyl]benzenesulfonic acid?
4-[3-[3-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]propyl]benzenesulfonic acid has a molecular weight of 564.67 g/mol, XLogP of 3.77, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]propyl]benzenesulfonic acid is sourced from PubChem (CID 135333825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).