[4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxyphenyl] methanesulfonate

C17H23N5O5S — CID 71554313

IUPAC[4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxyphenyl] methanesulfonate
SMILESCC(C)[C@@H](C)Nc1nc(Nc2ccc(OS(C)(=O)=O)c(O)c2)ncc1C(N)=O
InChIInChI=1S/C17H23N5O5S/c1-9(2)10(3)20-16-12(15(18)24)8-19-17(22-16)21-11-5-6-14(13(23)7-11)27-28(4,25)26/h5-10,23H,1-4H3,(H2,18,24)(H2,19,20,21,22)/t10-/m1/s1
InChIKeyMYFZBPLQQSQMPD-SNVBAGLBSA-N
MW409.47 g/mol
LogP1.82
Rot. Bonds8

About [4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxyphenyl] methanesulfonate

[4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxyphenyl] methanesulfonate (PubChem CID 71554313) has the molecular formula C17H23N5O5S and a molecular weight of 409.47 g/mol. Its IUPAC name is [4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxyphenyl] methanesulfonate
PubChem CID71554313
Molecular FormulaC17H23N5O5S
Molecular Weight409.47 g/mol
Exact Mass409.14
IUPAC Name[4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxyphenyl] methanesulfonate
SMILESCC(C)[C@@H](C)Nc1nc(Nc2ccc(OS(C)(=O)=O)c(O)c2)ncc1C(N)=O
InChIInChI=1S/C17H23N5O5S/c1-9(2)10(3)20-16-12(15(18)24)8-19-17(22-16)21-11-5-6-14(13(23)7-11)27-28(4,25)26/h5-10,23H,1-4H3,(H2,18,24)(H2,19,20,21,22)/t10-/m1/s1
InChIKeyMYFZBPLQQSQMPD-SNVBAGLBSA-N
XLogP1.82
TPSA156.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(piperidine-1-carbonyl)phenyl] methanesulfonate
CID 71554573
[5-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(morpholine-4-carbonyl)phenyl] methanesulfonate
CID 71553869
[2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate
CID 71553524
[5-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl] methanesulfonate
CID 78109762
[3-[[4-(butan-2-ylamino)-5-carbamoylpyrimidin-2-yl]amino]phenyl] methanesulfonate
CID 71554052
(R)-[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]phenyl]-fluoro-phenylmethanesulfonic acid
CID 71554218
2-[(4-methoxycyclohexyl)amino]-4-[[(2S)-3-methylbutan-2-yl]amino]pyrimidine-5-carboxamide
CID 71237470
2-[3-(methylamino)anilino]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide
CID 70832990
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
4-(3-methoxyanilino)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide
CID 59145704
2-(2-aminopropylamino)-4-(4-carbamoyl-3-methoxyanilino)pyrimidine-5-carboxamide
CID 67002750
2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(quinoxalin-6-ylamino)pyrimidine-5-carboxamide
CID 46185385

Frequently Asked Questions

What is the IUPAC name of [4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxyphenyl] methanesulfonate?
The IUPAC name of [4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxyphenyl] methanesulfonate (CID 71554313) is [4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxyphenyl] methanesulfonate.
What is the SMILES notation for [4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxyphenyl] methanesulfonate?
The canonical SMILES for [4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxyphenyl] methanesulfonate is CC(C)[C@@H](C)Nc1nc(Nc2ccc(OS(C)(=O)=O)c(O)c2)ncc1C(N)=O.
What is the InChIKey of [4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxyphenyl] methanesulfonate?
The InChIKey is MYFZBPLQQSQMPD-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H23N5O5S/c1-9(2)10(3)20-16-12(15(18)24)8-19-17(22-16)21-11-5-6-14(13(23)7-11)27-28(4,25)26/h5-10,23H,1-4H3,(H2,18,24)(H2,19,20,21,22)/t10-/m1/s1.
What are the key properties of [4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxyphenyl] methanesulfonate?
[4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxyphenyl] methanesulfonate has a molecular weight of 409.47 g/mol, XLogP of 1.82, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxyphenyl] methanesulfonate is sourced from PubChem (CID 71554313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).