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

C24H25FN8O2S — CID 159023062

IUPAC5-[2-fluoro-4-(2-piperidin-4-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine;pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCNCC3)cc2F)cn1.Nc1ncccn1
InChIInChI=1S/C20H20FN5O2S.C4H5N3/c21-18-10-13(3-4-16(18)14-11-25-20(22)26-12-14)17-2-1-7-24-19(17)29(27,28)15-5-8-23-9-6-15;5-4-6-2-1-3-7-4/h1-4,7,10-12,15,23H,5-6,8-9H2,(H2,22,25,26);1-3H,(H2,5,6,7)
InChIKeyJTYBVASXIIYCNW-UHFFFAOYSA-N
MW508.58 g/mol
LogP2.51
Rot. Bonds4

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

5-[2-fluoro-4-(2-piperidin-4-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine;pyrimidin-2-amine (PubChem CID 159023062) has the molecular formula C24H25FN8O2S and a molecular weight of 508.58 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-piperidin-4-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine;pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-(2-piperidin-4-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine;pyrimidin-2-amine
PubChem CID159023062
Molecular FormulaC24H25FN8O2S
Molecular Weight508.58 g/mol
Exact Mass508.18
IUPAC Name5-[2-fluoro-4-(2-piperidin-4-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine;pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCNCC3)cc2F)cn1.Nc1ncccn1
InChIInChI=1S/C20H20FN5O2S.C4H5N3/c21-18-10-13(3-4-16(18)14-11-25-20(22)26-12-14)17-2-1-7-24-19(17)29(27,28)15-5-8-23-9-6-15;5-4-6-2-1-3-7-4/h1-4,7,10-12,15,23H,5-6,8-9H2,(H2,22,25,26);1-3H,(H2,5,6,7)
InChIKeyJTYBVASXIIYCNW-UHFFFAOYSA-N
XLogP2.51
TPSA162.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-piperidin-4-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine;pyrimidin-2-amine?
The IUPAC name of 5-[2-fluoro-4-(2-piperidin-4-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine;pyrimidin-2-amine (CID 159023062) is 5-[2-fluoro-4-(2-piperidin-4-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine;pyrimidin-2-amine.
What is the SMILES notation for 5-[2-fluoro-4-(2-piperidin-4-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine;pyrimidin-2-amine?
The canonical SMILES for 5-[2-fluoro-4-(2-piperidin-4-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine;pyrimidin-2-amine is Nc1ncc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCNCC3)cc2F)cn1.Nc1ncccn1.
What is the InChIKey of 5-[2-fluoro-4-(2-piperidin-4-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine;pyrimidin-2-amine?
The InChIKey is JTYBVASXIIYCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S.C4H5N3/c21-18-10-13(3-4-16(18)14-11-25-20(22)26-12-14)17-2-1-7-24-19(17)29(27,28)15-5-8-23-9-6-15;5-4-6-2-1-3-7-4/h1-4,7,10-12,15,23H,5-6,8-9H2,(H2,22,25,26);1-3H,(H2,5,6,7).
What are the key properties of 5-[2-fluoro-4-(2-piperidin-4-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine;pyrimidin-2-amine?
5-[2-fluoro-4-(2-piperidin-4-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine;pyrimidin-2-amine has a molecular weight of 508.58 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-piperidin-4-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine;pyrimidin-2-amine is sourced from PubChem (CID 159023062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).