[4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(piperidine-1-carbonyl)phenyl] methanesulfonate

C23H32N6O5S — CID 71554573

IUPAC[4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(piperidine-1-carbonyl)phenyl] methanesulfonate
SMILESCC(C)[C@@H](C)Nc1nc(Nc2ccc(OS(C)(=O)=O)c(C(=O)N3CCCCC3)c2)ncc1C(N)=O
InChIInChI=1S/C23H32N6O5S/c1-14(2)15(3)26-21-18(20(24)30)13-25-23(28-21)27-16-8-9-19(34-35(4,32)33)17(12-16)22(31)29-10-6-5-7-11-29/h8-9,12-15H,5-7,10-11H2,1-4H3,(H2,24,30)(H2,25,26,27,28)/t15-/m1/s1
InChIKeyZQURWLFJPAXSFB-OAHLLOKOSA-N
MW504.61 g/mol
LogP2.74
Rot. Bonds9

About [4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(piperidine-1-carbonyl)phenyl] methanesulfonate

[4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(piperidine-1-carbonyl)phenyl] methanesulfonate (PubChem CID 71554573) has the molecular formula C23H32N6O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is [4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(piperidine-1-carbonyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(piperidine-1-carbonyl)phenyl] methanesulfonate
PubChem CID71554573
Molecular FormulaC23H32N6O5S
Molecular Weight504.61 g/mol
Exact Mass504.22
IUPAC Name[4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(piperidine-1-carbonyl)phenyl] methanesulfonate
SMILESCC(C)[C@@H](C)Nc1nc(Nc2ccc(OS(C)(=O)=O)c(C(=O)N3CCCCC3)c2)ncc1C(N)=O
InChIInChI=1S/C23H32N6O5S/c1-14(2)15(3)26-21-18(20(24)30)13-25-23(28-21)27-16-8-9-19(34-35(4,32)33)17(12-16)22(31)29-10-6-5-7-11-29/h8-9,12-15H,5-7,10-11H2,1-4H3,(H2,24,30)(H2,25,26,27,28)/t15-/m1/s1
InChIKeyZQURWLFJPAXSFB-OAHLLOKOSA-N
XLogP2.74
TPSA156.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[5-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(morpholine-4-carbonyl)phenyl] methanesulfonate
CID 71553869
[4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxyphenyl] methanesulfonate
CID 71554313
[2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate
CID 71553524
[3-[[4-(butan-2-ylamino)-5-carbamoylpyrimidin-2-yl]amino]phenyl] methanesulfonate
CID 71554052
[5-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl] methanesulfonate
CID 78109762
(R)-[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]phenyl]-fluoro-phenylmethanesulfonic acid
CID 71554218
[2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250030
2-[3-acetamido-4-(2-piperidin-1-ylpropoxy)anilino]-4-[(1-methylindazol-4-yl)amino]pyrimidine-5-carboxamide
CID 66841003
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-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 67678363
4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014823

Frequently Asked Questions

What is the IUPAC name of [4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(piperidine-1-carbonyl)phenyl] methanesulfonate?
The IUPAC name of [4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(piperidine-1-carbonyl)phenyl] methanesulfonate (CID 71554573) is [4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(piperidine-1-carbonyl)phenyl] methanesulfonate.
What is the SMILES notation for [4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(piperidine-1-carbonyl)phenyl] methanesulfonate?
The canonical SMILES for [4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(piperidine-1-carbonyl)phenyl] methanesulfonate is CC(C)[C@@H](C)Nc1nc(Nc2ccc(OS(C)(=O)=O)c(C(=O)N3CCCCC3)c2)ncc1C(N)=O.
What is the InChIKey of [4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(piperidine-1-carbonyl)phenyl] methanesulfonate?
The InChIKey is ZQURWLFJPAXSFB-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H32N6O5S/c1-14(2)15(3)26-21-18(20(24)30)13-25-23(28-21)27-16-8-9-19(34-35(4,32)33)17(12-16)22(31)29-10-6-5-7-11-29/h8-9,12-15H,5-7,10-11H2,1-4H3,(H2,24,30)(H2,25,26,27,28)/t15-/m1/s1.
What are the key properties of [4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(piperidine-1-carbonyl)phenyl] methanesulfonate?
[4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(piperidine-1-carbonyl)phenyl] methanesulfonate has a molecular weight of 504.61 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 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-(piperidine-1-carbonyl)phenyl] methanesulfonate is sourced from PubChem (CID 71554573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).