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

C19H18FN5O2S — CID 90313572

IUPAC5-[2-fluoro-4-(2-pyrrolidin-3-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCNC3)cc2F)cn1
InChIInChI=1S/C19H18FN5O2S/c20-17-8-12(3-4-15(17)13-9-24-19(21)25-10-13)16-2-1-6-23-18(16)28(26,27)14-5-7-22-11-14/h1-4,6,8-10,14,22H,5,7,11H2,(H2,21,24,25)
InChIKeyLUWGIRSEDCROGK-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.06
Rot. Bonds4

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

5-[2-fluoro-4-(2-pyrrolidin-3-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine (PubChem CID 90313572) has the molecular formula C19H18FN5O2S and a molecular weight of 399.45 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-pyrrolidin-3-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-(2-pyrrolidin-3-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine
PubChem CID90313572
Molecular FormulaC19H18FN5O2S
Molecular Weight399.45 g/mol
Exact Mass399.12
IUPAC Name5-[2-fluoro-4-(2-pyrrolidin-3-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCNC3)cc2F)cn1
InChIInChI=1S/C19H18FN5O2S/c20-17-8-12(3-4-15(17)13-9-24-19(21)25-10-13)16-2-1-6-23-18(16)28(26,27)14-5-7-22-11-14/h1-4,6,8-10,14,22H,5,7,11H2,(H2,21,24,25)
InChIKeyLUWGIRSEDCROGK-UHFFFAOYSA-N
XLogP2.06
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-pyrrolidin-3-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[2-fluoro-4-(2-pyrrolidin-3-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine (CID 90313572) is 5-[2-fluoro-4-(2-pyrrolidin-3-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-fluoro-4-(2-pyrrolidin-3-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-fluoro-4-(2-pyrrolidin-3-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCNC3)cc2F)cn1.
What is the InChIKey of 5-[2-fluoro-4-(2-pyrrolidin-3-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine?
The InChIKey is LUWGIRSEDCROGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2S/c20-17-8-12(3-4-15(17)13-9-24-19(21)25-10-13)16-2-1-6-23-18(16)28(26,27)14-5-7-22-11-14/h1-4,6,8-10,14,22H,5,7,11H2,(H2,21,24,25).
What are the key properties of 5-[2-fluoro-4-(2-pyrrolidin-3-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine?
5-[2-fluoro-4-(2-pyrrolidin-3-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine has a molecular weight of 399.45 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-pyrrolidin-3-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 90313572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).