2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C25H35N7O2S — CID 15987249

IUPAC2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCSc1nc(Nc2ccc(N3CCOCC3)cc2)cc(N2CCN(CC(=O)N3CCCC3)CC2)n1
InChIInChI=1S/C25H35N7O2S/c1-35-25-27-22(26-20-4-6-21(7-5-20)30-14-16-34-17-15-30)18-23(28-25)31-12-10-29(11-13-31)19-24(33)32-8-2-3-9-32/h4-7,18H,2-3,8-17,19H2,1H3,(H,26,27,28)
InChIKeyGYBDCDFXNILULE-UHFFFAOYSA-N
MW497.67 g/mol
LogP2.52
Rot. Bonds7

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

2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 15987249) has the molecular formula C25H35N7O2S and a molecular weight of 497.67 g/mol. Its IUPAC name is 2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID15987249
Molecular FormulaC25H35N7O2S
Molecular Weight497.67 g/mol
Exact Mass497.26
IUPAC Name2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCSc1nc(Nc2ccc(N3CCOCC3)cc2)cc(N2CCN(CC(=O)N3CCCC3)CC2)n1
InChIInChI=1S/C25H35N7O2S/c1-35-25-27-22(26-20-4-6-21(7-5-20)30-14-16-34-17-15-30)18-23(28-25)31-12-10-29(11-13-31)19-24(33)32-8-2-3-9-32/h4-7,18H,2-3,8-17,19H2,1H3,(H,26,27,28)
InChIKeyGYBDCDFXNILULE-UHFFFAOYSA-N
XLogP2.52
TPSA77.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 52.52
H-Bond Donors ≤ 51
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

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-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetic acid
CID 10173645
2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 25174941
2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 155800366
6-(4-ethylpiperazin-1-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 112870948
1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone
CID 158115388
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 861157
1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 154829879
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 110688043
2-[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55448995
1-morpholin-4-yl-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 154829686
6-acetamido-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784138

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 15987249) is 2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is CSc1nc(Nc2ccc(N3CCOCC3)cc2)cc(N2CCN(CC(=O)N3CCCC3)CC2)n1.
What is the InChIKey of 2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is GYBDCDFXNILULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O2S/c1-35-25-27-22(26-20-4-6-21(7-5-20)30-14-16-34-17-15-30)18-23(28-25)31-12-10-29(11-13-31)19-24(33)32-8-2-3-9-32/h4-7,18H,2-3,8-17,19H2,1H3,(H,26,27,28).
What are the key properties of 2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 497.67 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 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]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 15987249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).