2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C21H18F4N4O4S — CID 90314561

IUPAC2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)NC3CC3)cc2F)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17FN4O2S.C2HF3O2/c20-17-9-12(5-8-15(17)13-10-22-19(21)23-11-13)16-3-1-2-4-18(16)27(25,26)24-14-6-7-14;3-2(4,5)1(6)7/h1-5,8-11,14,24H,6-7H2,(H2,21,22,23);(H,6,7)
InChIKeyQZRVCNQRBMOWCR-UHFFFAOYSA-N
MW498.46 g/mol
LogP3.61
Rot. Bonds5

About 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide;2,2,2-trifluoroacetic acid

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 90314561) has the molecular formula C21H18F4N4O4S and a molecular weight of 498.46 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID90314561
Molecular FormulaC21H18F4N4O4S
Molecular Weight498.46 g/mol
Exact Mass498.10
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)NC3CC3)cc2F)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17FN4O2S.C2HF3O2/c20-17-9-12(5-8-15(17)13-10-22-19(21)23-11-13)16-3-1-2-4-18(16)27(25,26)24-14-6-7-14;3-2(4,5)1(6)7/h1-5,8-11,14,24H,6-7H2,(H2,21,22,23);(H,6,7)
InChIKeyQZRVCNQRBMOWCR-UHFFFAOYSA-N
XLogP3.61
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 90314561) is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide;2,2,2-trifluoroacetic acid is Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)NC3CC3)cc2F)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is QZRVCNQRBMOWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2S.C2HF3O2/c20-17-9-12(5-8-15(17)13-10-22-19(21)23-11-13)16-3-1-2-4-18(16)27(25,26)24-14-6-7-14;3-2(4,5)1(6)7/h1-5,8-11,14,24H,6-7H2,(H2,21,22,23);(H,6,7).
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 498.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90314561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).