[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[(2-fluorophenyl)methylcarbamoyl]phenyl] methanesulfonate

C25H29FN6O5S — CID 78109912

IUPAC[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[(2-fluorophenyl)methylcarbamoyl]phenyl] methanesulfonate
SMILESCC(C)C(C)Nc1nc(Nc2ccc(OS(C)(=O)=O)c(C(=O)NCc3ccccc3F)c2)ncc1C(N)=O
InChIInChI=1S/C25H29FN6O5S/c1-14(2)15(3)30-23-19(22(27)33)13-29-25(32-23)31-17-9-10-21(37-38(4,35)36)18(11-17)24(34)28-12-16-7-5-6-8-20(16)26/h5-11,13-15H,12H2,1-4H3,(H2,27,33)(H,28,34)(H2,29,30,31,32)
InChIKeyCNPIXLQBSJZBRQ-UHFFFAOYSA-N
MW544.61 g/mol
LogP3.18
Rot. Bonds11

About [4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[(2-fluorophenyl)methylcarbamoyl]phenyl] methanesulfonate

[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[(2-fluorophenyl)methylcarbamoyl]phenyl] methanesulfonate (PubChem CID 78109912) has the molecular formula C25H29FN6O5S and a molecular weight of 544.61 g/mol. Its IUPAC name is [4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[(2-fluorophenyl)methylcarbamoyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[(2-fluorophenyl)methylcarbamoyl]phenyl] methanesulfonate
PubChem CID78109912
Molecular FormulaC25H29FN6O5S
Molecular Weight544.61 g/mol
Exact Mass544.19
IUPAC Name[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[(2-fluorophenyl)methylcarbamoyl]phenyl] methanesulfonate
SMILESCC(C)C(C)Nc1nc(Nc2ccc(OS(C)(=O)=O)c(C(=O)NCc3ccccc3F)c2)ncc1C(N)=O
InChIInChI=1S/C25H29FN6O5S/c1-14(2)15(3)30-23-19(22(27)33)13-29-25(32-23)31-17-9-10-21(37-38(4,35)36)18(11-17)24(34)28-12-16-7-5-6-8-20(16)26/h5-11,13-15H,12H2,1-4H3,(H2,27,33)(H,28,34)(H2,29,30,31,32)
InChIKeyCNPIXLQBSJZBRQ-UHFFFAOYSA-N
XLogP3.18
TPSA165.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[(2-fluorophenyl)methylcarbamoyl]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

Frequently Asked Questions

What is the IUPAC name of [4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[(2-fluorophenyl)methylcarbamoyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[(2-fluorophenyl)methylcarbamoyl]phenyl] methanesulfonate (CID 78109912) is [4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[(2-fluorophenyl)methylcarbamoyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[(2-fluorophenyl)methylcarbamoyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[(2-fluorophenyl)methylcarbamoyl]phenyl] methanesulfonate is CC(C)C(C)Nc1nc(Nc2ccc(OS(C)(=O)=O)c(C(=O)NCc3ccccc3F)c2)ncc1C(N)=O.
What is the InChIKey of [4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[(2-fluorophenyl)methylcarbamoyl]phenyl] methanesulfonate?
The InChIKey is CNPIXLQBSJZBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O5S/c1-14(2)15(3)30-23-19(22(27)33)13-29-25(32-23)31-17-9-10-21(37-38(4,35)36)18(11-17)24(34)28-12-16-7-5-6-8-20(16)26/h5-11,13-15H,12H2,1-4H3,(H2,27,33)(H,28,34)(H2,29,30,31,32).
What are the key properties of [4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[(2-fluorophenyl)methylcarbamoyl]phenyl] methanesulfonate?
[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[(2-fluorophenyl)methylcarbamoyl]phenyl] methanesulfonate has a molecular weight of 544.61 g/mol, XLogP of 3.18, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[(2-fluorophenyl)methylcarbamoyl]phenyl] methanesulfonate is sourced from PubChem (CID 78109912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).