5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine

C20H19FN4O4S2 — CID 90313443

IUPAC5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCS(=O)(=O)CC3)cc2F)cn1
InChIInChI=1S/C20H19FN4O4S2/c21-18-10-13(3-4-16(18)14-11-24-20(22)25-12-14)17-2-1-7-23-19(17)31(28,29)15-5-8-30(26,27)9-6-15/h1-4,7,10-12,15H,5-6,8-9H2,(H2,22,24,25)
InChIKeyMEOQPOYAINRQAE-UHFFFAOYSA-N
MW462.53 g/mol
LogP2.28
Rot. Bonds4

About 5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine

5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine (PubChem CID 90313443) has the molecular formula C20H19FN4O4S2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine
PubChem CID90313443
Molecular FormulaC20H19FN4O4S2
Molecular Weight462.53 g/mol
Exact Mass462.08
IUPAC Name5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCS(=O)(=O)CC3)cc2F)cn1
InChIInChI=1S/C20H19FN4O4S2/c21-18-10-13(3-4-16(18)14-11-24-20(22)25-12-14)17-2-1-7-23-19(17)31(28,29)15-5-8-30(26,27)9-6-15/h1-4,7,10-12,15H,5-6,8-9H2,(H2,22,24,25)
InChIKeyMEOQPOYAINRQAE-UHFFFAOYSA-N
XLogP2.28
TPSA132.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine?
The IUPAC name of 5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine (CID 90313443) is 5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCS(=O)(=O)CC3)cc2F)cn1.
What is the InChIKey of 5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine?
The InChIKey is MEOQPOYAINRQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4S2/c21-18-10-13(3-4-16(18)14-11-24-20(22)25-12-14)17-2-1-7-23-19(17)31(28,29)15-5-8-30(26,27)9-6-15/h1-4,7,10-12,15H,5-6,8-9H2,(H2,22,24,25).
What are the key properties of 5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine?
5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine has a molecular weight of 462.53 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine is sourced from PubChem (CID 90313443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).