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

C20H19FN4O2S — CID 90313220

IUPAC5-[4-(2-cyclopentylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCCC3)cc2F)cn1
InChIInChI=1S/C20H19FN4O2S/c21-18-10-13(7-8-16(18)14-11-24-20(22)25-12-14)17-6-3-9-23-19(17)28(26,27)15-4-1-2-5-15/h3,6-12,15H,1-2,4-5H2,(H2,22,24,25)
InChIKeyKTGTYKAHBSLKSS-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.64
Rot. Bonds4

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

5-[4-(2-cyclopentylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine (PubChem CID 90313220) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is 5-[4-(2-cyclopentylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-(2-cyclopentylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine
PubChem CID90313220
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name5-[4-(2-cyclopentylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCCC3)cc2F)cn1
InChIInChI=1S/C20H19FN4O2S/c21-18-10-13(7-8-16(18)14-11-24-20(22)25-12-14)17-6-3-9-23-19(17)28(26,27)15-4-1-2-5-15/h3,6-12,15H,1-2,4-5H2,(H2,22,24,25)
InChIKeyKTGTYKAHBSLKSS-UHFFFAOYSA-N
XLogP3.64
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyclopentylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine?
The IUPAC name of 5-[4-(2-cyclopentylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine (CID 90313220) is 5-[4-(2-cyclopentylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-(2-cyclopentylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-(2-cyclopentylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCCC3)cc2F)cn1.
What is the InChIKey of 5-[4-(2-cyclopentylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine?
The InChIKey is KTGTYKAHBSLKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c21-18-10-13(7-8-16(18)14-11-24-20(22)25-12-14)17-6-3-9-23-19(17)28(26,27)15-4-1-2-5-15/h3,6-12,15H,1-2,4-5H2,(H2,22,24,25).
What are the key properties of 5-[4-(2-cyclopentylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine?
5-[4-(2-cyclopentylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine has a molecular weight of 398.46 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-cyclopentylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine is sourced from PubChem (CID 90313220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).