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

C20H19FN4O3S — CID 90312588

IUPAC5-[2-fluoro-4-[2-(oxan-4-ylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCOCC3)cc2F)cn1
InChIInChI=1S/C20H19FN4O3S/c21-18-10-13(3-4-16(18)14-11-24-20(22)25-12-14)17-2-1-7-23-19(17)29(26,27)15-5-8-28-9-6-15/h1-4,7,10-12,15H,5-6,8-9H2,(H2,22,24,25)
InChIKeyUMSMRAYLNUUCPN-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.88
Rot. Bonds4

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

5-[2-fluoro-4-[2-(oxan-4-ylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine (PubChem CID 90312588) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is 5-[2-fluoro-4-[2-(oxan-4-ylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-[2-(oxan-4-ylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine
PubChem CID90312588
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Name5-[2-fluoro-4-[2-(oxan-4-ylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCOCC3)cc2F)cn1
InChIInChI=1S/C20H19FN4O3S/c21-18-10-13(3-4-16(18)14-11-24-20(22)25-12-14)17-2-1-7-23-19(17)29(26,27)15-5-8-28-9-6-15/h1-4,7,10-12,15H,5-6,8-9H2,(H2,22,24,25)
InChIKeyUMSMRAYLNUUCPN-UHFFFAOYSA-N
XLogP2.88
TPSA108.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.88
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-ylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[2-fluoro-4-[2-(oxan-4-ylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine (CID 90312588) is 5-[2-fluoro-4-[2-(oxan-4-ylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-fluoro-4-[2-(oxan-4-ylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-fluoro-4-[2-(oxan-4-ylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCOCC3)cc2F)cn1.
What is the InChIKey of 5-[2-fluoro-4-[2-(oxan-4-ylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine?
The InChIKey is UMSMRAYLNUUCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c21-18-10-13(3-4-16(18)14-11-24-20(22)25-12-14)17-2-1-7-23-19(17)29(26,27)15-5-8-28-9-6-15/h1-4,7,10-12,15H,5-6,8-9H2,(H2,22,24,25).
What are the key properties of 5-[2-fluoro-4-[2-(oxan-4-ylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine?
5-[2-fluoro-4-[2-(oxan-4-ylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine has a molecular weight of 414.46 g/mol, XLogP of 2.88, 4 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-ylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 90312588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).