[2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate

C22H24N6O5S — CID 71553524

IUPAC[2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate
SMILESCC(=O)Nc1cc(Nc2ncc(C(N)=O)c(N[C@H](C)c3ccccc3)n2)ccc1OS(C)(=O)=O
InChIInChI=1S/C22H24N6O5S/c1-13(15-7-5-4-6-8-15)25-21-17(20(23)30)12-24-22(28-21)27-16-9-10-19(33-34(3,31)32)18(11-16)26-14(2)29/h4-13H,1-3H3,(H2,23,30)(H,26,29)(H2,24,25,27,28)/t13-/m1/s1
InChIKeyDTAGNYFUZZRZPZ-CYBMUJFWSA-N
MW484.54 g/mol
LogP2.79
Rot. Bonds9

About [2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate

[2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate (PubChem CID 71553524) has the molecular formula C22H24N6O5S and a molecular weight of 484.54 g/mol. Its IUPAC name is [2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate
PubChem CID71553524
Molecular FormulaC22H24N6O5S
Molecular Weight484.54 g/mol
Exact Mass484.15
IUPAC Name[2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate
SMILESCC(=O)Nc1cc(Nc2ncc(C(N)=O)c(N[C@H](C)c3ccccc3)n2)ccc1OS(C)(=O)=O
InChIInChI=1S/C22H24N6O5S/c1-13(15-7-5-4-6-8-15)25-21-17(20(23)30)12-24-22(28-21)27-16-9-10-19(33-34(3,31)32)18(11-16)26-14(2)29/h4-13H,1-3H3,(H2,23,30)(H,26,29)(H2,24,25,27,28)/t13-/m1/s1
InChIKeyDTAGNYFUZZRZPZ-CYBMUJFWSA-N
XLogP2.79
TPSA165.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(methylamino)anilino]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide
CID 70832990
[4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxyphenyl] methanesulfonate
CID 71554313
[4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(piperidine-1-carbonyl)phenyl] methanesulfonate
CID 71554573
[3-[[4-(butan-2-ylamino)-5-carbamoylpyrimidin-2-yl]amino]phenyl] methanesulfonate
CID 71554052
2-(3-acetamidoanilino)-4-[[(2S)-2-phenylpropyl]amino]pyrimidine-5-carboxamide
CID 66841229
[5-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(morpholine-4-carbonyl)phenyl] methanesulfonate
CID 71553869
2-[3-acetamido-4-(2-piperidin-1-ylpropoxy)anilino]-4-[(1-methylindazol-4-yl)amino]pyrimidine-5-carboxamide
CID 66841003
(R)-[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]phenyl]-fluoro-phenylmethanesulfonic acid
CID 71554218
[5-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl] methanesulfonate
CID 78109762
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
2-[3-acetamido-4-(3-piperidin-1-ylpropoxy)anilino]-4-(2,1,3-benzothiadiazol-4-ylamino)pyrimidine-5-carboxamide
CID 58098748
4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-(3-methyl-4-methylsulfonylanilino)-N-propan-2-ylpyrimidine-5-carboxamide
CID 167517127

Frequently Asked Questions

What is the IUPAC name of [2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate?
The IUPAC name of [2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate (CID 71553524) is [2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate.
What is the SMILES notation for [2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate?
The canonical SMILES for [2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate is CC(=O)Nc1cc(Nc2ncc(C(N)=O)c(N[C@H](C)c3ccccc3)n2)ccc1OS(C)(=O)=O.
What is the InChIKey of [2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate?
The InChIKey is DTAGNYFUZZRZPZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H24N6O5S/c1-13(15-7-5-4-6-8-15)25-21-17(20(23)30)12-24-22(28-21)27-16-9-10-19(33-34(3,31)32)18(11-16)26-14(2)29/h4-13H,1-3H3,(H2,23,30)(H,26,29)(H2,24,25,27,28)/t13-/m1/s1.
What are the key properties of [2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate?
[2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate has a molecular weight of 484.54 g/mol, XLogP of 2.79, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate is sourced from PubChem (CID 71553524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).