5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine

C21H21FN4O3S — CID 90313947

IUPAC5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3cccnc3S(=O)(=O)CC3CCOCC3)cc2F)cn1
InChIInChI=1S/C21H21FN4O3S/c22-19-10-15(3-4-17(19)16-11-25-21(23)26-12-16)18-2-1-7-24-20(18)30(27,28)13-14-5-8-29-9-6-14/h1-4,7,10-12,14H,5-6,8-9,13H2,(H2,23,25,26)
InChIKeyBBHNCPDZJIJULW-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.13
Rot. Bonds5

About 5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine

5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine (PubChem CID 90313947) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine
PubChem CID90313947
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3cccnc3S(=O)(=O)CC3CCOCC3)cc2F)cn1
InChIInChI=1S/C21H21FN4O3S/c22-19-10-15(3-4-17(19)16-11-25-21(23)26-12-16)18-2-1-7-24-20(18)30(27,28)13-14-5-8-29-9-6-14/h1-4,7,10-12,14H,5-6,8-9,13H2,(H2,23,25,26)
InChIKeyBBHNCPDZJIJULW-UHFFFAOYSA-N
XLogP3.13
TPSA108.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine (CID 90313947) is 5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(-c3cccnc3S(=O)(=O)CC3CCOCC3)cc2F)cn1.
What is the InChIKey of 5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine?
The InChIKey is BBHNCPDZJIJULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c22-19-10-15(3-4-17(19)16-11-25-21(23)26-12-16)18-2-1-7-24-20(18)30(27,28)13-14-5-8-29-9-6-14/h1-4,7,10-12,14H,5-6,8-9,13H2,(H2,23,25,26).
What are the key properties of 5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine?
5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine has a molecular weight of 428.49 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 90313947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).