2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetic acid

C21H28N6O3S — CID 10173645

IUPAC2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetic acid
SMILESCSc1nc(Nc2ccc(N3CCOCC3)cc2)cc(N2CCN(CC(=O)O)CC2)n1
InChIInChI=1S/C21H28N6O3S/c1-31-21-23-18(14-19(24-21)27-8-6-25(7-9-27)15-20(28)29)22-16-2-4-17(5-3-16)26-10-12-30-13-11-26/h2-5,14H,6-13,15H2,1H3,(H,28,29)(H,22,23,24)
InChIKeyBZXKZYQUKROYBA-UHFFFAOYSA-N
MW444.56 g/mol
LogP1.99
Rot. Bonds7

About 2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetic acid

2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetic acid (PubChem CID 10173645) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetic acid
PubChem CID10173645
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetic acid
SMILESCSc1nc(Nc2ccc(N3CCOCC3)cc2)cc(N2CCN(CC(=O)O)CC2)n1
InChIInChI=1S/C21H28N6O3S/c1-31-21-23-18(14-19(24-21)27-8-6-25(7-9-27)15-20(28)29)22-16-2-4-17(5-3-16)26-10-12-30-13-11-26/h2-5,14H,6-13,15H2,1H3,(H,28,29)(H,22,23,24)
InChIKeyBZXKZYQUKROYBA-UHFFFAOYSA-N
XLogP1.99
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.99
H-Bond Donors ≤ 52
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

2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 15987249
1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 15986191
2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 25174941
6-(4-methylpiperazin-1-yl)-2-methylsulfanyl-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 99968574
6-(4-ethylpiperazin-1-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 112870948
methyl 2-[4-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]piperazin-1-yl]acetate
CID 133287561
2-(4-fluorophenyl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122297275
6-(4-ethylpiperazin-1-yl)-2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine
CID 112870952
N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-phenoxyacetamide
CID 122297260
2-(4,6-dimorpholin-4-ylpyrimidin-2-yl)sulfanylacetic acid
CID 23993191
2-(2-fluorophenyl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122297387
3-cyclopentyl-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]propanamide
CID 122297331

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetic acid (CID 10173645) is 2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetic acid is CSc1nc(Nc2ccc(N3CCOCC3)cc2)cc(N2CCN(CC(=O)O)CC2)n1.
What is the InChIKey of 2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetic acid?
The InChIKey is BZXKZYQUKROYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-31-21-23-18(14-19(24-21)27-8-6-25(7-9-27)15-20(28)29)22-16-2-4-17(5-3-16)26-10-12-30-13-11-26/h2-5,14H,6-13,15H2,1H3,(H,28,29)(H,22,23,24).
What are the key properties of 2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetic acid?
2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetic acid has a molecular weight of 444.56 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 10173645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).