5-[4-[2-(4-cyclopropylpiperazin-1-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine

C23H24FN5O2S — CID 90312486

IUPAC5-[4-[2-(4-cyclopropylpiperazin-1-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCN(C4CC4)CC3)cc2F)cn1
InChIInChI=1S/C23H24FN5O2S/c24-21-13-16(5-8-19(21)17-14-26-23(25)27-15-17)20-3-1-2-4-22(20)32(30,31)29-11-9-28(10-12-29)18-6-7-18/h1-5,8,13-15,18H,6-7,9-12H2,(H2,25,26,27)
InChIKeyYZHQZVQYOJKUHP-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.00
Rot. Bonds5

About 5-[4-[2-(4-cyclopropylpiperazin-1-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine

5-[4-[2-(4-cyclopropylpiperazin-1-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine (PubChem CID 90312486) has the molecular formula C23H24FN5O2S and a molecular weight of 453.54 g/mol. Its IUPAC name is 5-[4-[2-(4-cyclopropylpiperazin-1-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[2-(4-cyclopropylpiperazin-1-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine
PubChem CID90312486
Molecular FormulaC23H24FN5O2S
Molecular Weight453.54 g/mol
Exact Mass453.16
IUPAC Name5-[4-[2-(4-cyclopropylpiperazin-1-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCN(C4CC4)CC3)cc2F)cn1
InChIInChI=1S/C23H24FN5O2S/c24-21-13-16(5-8-19(21)17-14-26-23(25)27-15-17)20-3-1-2-4-22(20)32(30,31)29-11-9-28(10-12-29)18-6-7-18/h1-5,8,13-15,18H,6-7,9-12H2,(H2,25,26,27)
InChIKeyYZHQZVQYOJKUHP-UHFFFAOYSA-N
XLogP3.00
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-cyclopropylpiperazin-1-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine?
The IUPAC name of 5-[4-[2-(4-cyclopropylpiperazin-1-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine (CID 90312486) is 5-[4-[2-(4-cyclopropylpiperazin-1-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-[2-(4-cyclopropylpiperazin-1-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-[2-(4-cyclopropylpiperazin-1-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCN(C4CC4)CC3)cc2F)cn1.
What is the InChIKey of 5-[4-[2-(4-cyclopropylpiperazin-1-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine?
The InChIKey is YZHQZVQYOJKUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2S/c24-21-13-16(5-8-19(21)17-14-26-23(25)27-15-17)20-3-1-2-4-22(20)32(30,31)29-11-9-28(10-12-29)18-6-7-18/h1-5,8,13-15,18H,6-7,9-12H2,(H2,25,26,27).
What are the key properties of 5-[4-[2-(4-cyclopropylpiperazin-1-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine?
5-[4-[2-(4-cyclopropylpiperazin-1-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine has a molecular weight of 453.54 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-cyclopropylpiperazin-1-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine is sourced from PubChem (CID 90312486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).