5-[4-(2-cyclohexylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine

C21H21FN4O2S — CID 90314661

IUPAC5-[4-(2-cyclohexylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCCCC3)cc2F)cn1
InChIInChI=1S/C21H21FN4O2S/c22-19-11-14(8-9-17(19)15-12-25-21(23)26-13-15)18-7-4-10-24-20(18)29(27,28)16-5-2-1-3-6-16/h4,7-13,16H,1-3,5-6H2,(H2,23,25,26)
InChIKeyVTDMPJMBZNNQKU-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.03
Rot. Bonds4

About 5-[4-(2-cyclohexylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine

5-[4-(2-cyclohexylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine (PubChem CID 90314661) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 5-[4-(2-cyclohexylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-(2-cyclohexylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine
PubChem CID90314661
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name5-[4-(2-cyclohexylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCCCC3)cc2F)cn1
InChIInChI=1S/C21H21FN4O2S/c22-19-11-14(8-9-17(19)15-12-25-21(23)26-13-15)18-7-4-10-24-20(18)29(27,28)16-5-2-1-3-6-16/h4,7-13,16H,1-3,5-6H2,(H2,23,25,26)
InChIKeyVTDMPJMBZNNQKU-UHFFFAOYSA-N
XLogP4.03
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyclohexylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine?
The IUPAC name of 5-[4-(2-cyclohexylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine (CID 90314661) is 5-[4-(2-cyclohexylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-(2-cyclohexylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-(2-cyclohexylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCCCC3)cc2F)cn1.
What is the InChIKey of 5-[4-(2-cyclohexylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine?
The InChIKey is VTDMPJMBZNNQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c22-19-11-14(8-9-17(19)15-12-25-21(23)26-13-15)18-7-4-10-24-20(18)29(27,28)16-5-2-1-3-6-16/h4,7-13,16H,1-3,5-6H2,(H2,23,25,26).
What are the key properties of 5-[4-(2-cyclohexylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine?
5-[4-(2-cyclohexylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine has a molecular weight of 412.49 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-cyclohexylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine is sourced from PubChem (CID 90314661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).