(R)-[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]phenyl]-fluoro-phenylmethanesulfonic acid

C23H26FN5O4S — CID 71554218

IUPAC(R)-[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]phenyl]-fluoro-phenylmethanesulfonic acid
SMILESCC(C)C(C)Nc1nc(Nc2ccc([C@@](F)(c3ccccc3)S(=O)(=O)O)cc2)ncc1C(N)=O
InChIInChI=1S/C23H26FN5O4S/c1-14(2)15(3)27-21-19(20(25)30)13-26-22(29-21)28-18-11-9-17(10-12-18)23(24,34(31,32)33)16-7-5-4-6-8-16/h4-15H,1-3H3,(H2,25,30)(H,31,32,33)(H2,26,27,28,29)/t15?,23-/m1/s1
InChIKeyDTYMTGBKKKWPMJ-RYDFDWSBSA-N
MW487.56 g/mol
LogP3.83
Rot. Bonds9

About (R)-[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]phenyl]-fluoro-phenylmethanesulfonic acid

(R)-[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]phenyl]-fluoro-phenylmethanesulfonic acid (PubChem CID 71554218) has the molecular formula C23H26FN5O4S and a molecular weight of 487.56 g/mol. Its IUPAC name is (R)-[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]phenyl]-fluoro-phenylmethanesulfonic acid.

Molecular Properties

Compound Name(R)-[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]phenyl]-fluoro-phenylmethanesulfonic acid
PubChem CID71554218
Molecular FormulaC23H26FN5O4S
Molecular Weight487.56 g/mol
Exact Mass487.17
IUPAC Name(R)-[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]phenyl]-fluoro-phenylmethanesulfonic acid
SMILESCC(C)C(C)Nc1nc(Nc2ccc([C@@](F)(c3ccccc3)S(=O)(=O)O)cc2)ncc1C(N)=O
InChIInChI=1S/C23H26FN5O4S/c1-14(2)15(3)27-21-19(20(25)30)13-26-22(29-21)28-18-11-9-17(10-12-18)23(24,34(31,32)33)16-7-5-4-6-8-16/h4-15H,1-3H3,(H2,25,30)(H,31,32,33)(H2,26,27,28,29)/t15?,23-/m1/s1
InChIKeyDTYMTGBKKKWPMJ-RYDFDWSBSA-N
XLogP3.83
TPSA147.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (R)-[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]phenyl]-fluoro-phenylmethanesulfonic acid?
The IUPAC name of (R)-[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]phenyl]-fluoro-phenylmethanesulfonic acid (CID 71554218) is (R)-[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]phenyl]-fluoro-phenylmethanesulfonic acid.
What is the SMILES notation for (R)-[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]phenyl]-fluoro-phenylmethanesulfonic acid?
The canonical SMILES for (R)-[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]phenyl]-fluoro-phenylmethanesulfonic acid is CC(C)C(C)Nc1nc(Nc2ccc([C@@](F)(c3ccccc3)S(=O)(=O)O)cc2)ncc1C(N)=O.
What is the InChIKey of (R)-[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]phenyl]-fluoro-phenylmethanesulfonic acid?
The InChIKey is DTYMTGBKKKWPMJ-RYDFDWSBSA-N. The full InChI is InChI=1S/C23H26FN5O4S/c1-14(2)15(3)27-21-19(20(25)30)13-26-22(29-21)28-18-11-9-17(10-12-18)23(24,34(31,32)33)16-7-5-4-6-8-16/h4-15H,1-3H3,(H2,25,30)(H,31,32,33)(H2,26,27,28,29)/t15?,23-/m1/s1.
What are the key properties of (R)-[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]phenyl]-fluoro-phenylmethanesulfonic acid?
(R)-[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]phenyl]-fluoro-phenylmethanesulfonic acid has a molecular weight of 487.56 g/mol, XLogP of 3.83, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]phenyl]-fluoro-phenylmethanesulfonic acid is sourced from PubChem (CID 71554218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).