N-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide

C22H24N6O2S — CID 59491723

IUPACN-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2N)cc1
InChIInChI=1S/C22H24N6O2S/c1-15(29)25-16-4-8-19(9-5-16)31-21-20(23)14-24-22(27-21)26-17-2-6-18(7-3-17)28-10-12-30-13-11-28/h2-9,14H,10-13,23H2,1H3,(H,25,29)(H,24,26,27)
InChIKeySULCJVDUCNWSLZ-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.75
Rot. Bonds6

About N-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide

N-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide (PubChem CID 59491723) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
PubChem CID59491723
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC NameN-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2N)cc1
InChIInChI=1S/C22H24N6O2S/c1-15(29)25-16-4-8-19(9-5-16)31-21-20(23)14-24-22(27-21)26-17-2-6-18(7-3-17)28-10-12-30-13-11-28/h2-9,14H,10-13,23H2,1H3,(H,25,29)(H,24,26,27)
InChIKeySULCJVDUCNWSLZ-UHFFFAOYSA-N
XLogP3.75
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-hydroxy-4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 140634333
N-methyl-N'-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]butanediamide
CID 59491687
1-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]pyrrole-2,5-diol
CID 91392705
4-(4-aminophenyl)sulfanyl-5-methoxy-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;ethane;molecular hydrogen
CID 143728275
N-[4-[5-methoxy-2-[4-(methylamino)anilino]pyrimidin-4-yl]sulfanylphenyl]-3-(4-morpholin-4-ylanilino)propanamide
CID 143728289
(Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491739
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491673
N-[4-[[5-bromo-4-(2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 10029643
4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4,5-triamine
CID 58786809
2-(4-acetylphenyl)-1-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 167577161
N-(3-amino-4-morpholin-4-ylphenyl)acetamide
CID 42560587
1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile
CID 59491547

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide (CID 59491723) is N-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(Sc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2N)cc1.
What is the InChIKey of N-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide?
The InChIKey is SULCJVDUCNWSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-15(29)25-16-4-8-19(9-5-16)31-21-20(23)14-24-22(27-21)26-17-2-6-18(7-3-17)28-10-12-30-13-11-28/h2-9,14H,10-13,23H2,1H3,(H,25,29)(H,24,26,27).
What are the key properties of N-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide?
N-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide has a molecular weight of 436.54 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 59491723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).