4-N-(4-fluorophenyl)-2-N-[4-(3-pyridin-4-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine

C26H25FN6O3S — CID 59274919

IUPAC4-N-(4-fluorophenyl)-2-N-[4-(3-pyridin-4-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine
SMILESO=S(=O)(c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1)N1CCCC(Oc2ccncc2)C1
InChIInChI=1S/C26H25FN6O3S/c27-19-3-5-20(6-4-19)30-25-13-16-29-26(32-25)31-21-7-9-24(10-8-21)37(34,35)33-17-1-2-23(18-33)36-22-11-14-28-15-12-22/h3-16,23H,1-2,17-18H2,(H2,29,30,31,32)
InChIKeyJGHNKTSUNLPXMR-UHFFFAOYSA-N
MW520.59 g/mol
LogP4.73
Rot. Bonds8

About 4-N-(4-fluorophenyl)-2-N-[4-(3-pyridin-4-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine

4-N-(4-fluorophenyl)-2-N-[4-(3-pyridin-4-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine (PubChem CID 59274919) has the molecular formula C26H25FN6O3S and a molecular weight of 520.59 g/mol. Its IUPAC name is 4-N-(4-fluorophenyl)-2-N-[4-(3-pyridin-4-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-fluorophenyl)-2-N-[4-(3-pyridin-4-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine
PubChem CID59274919
Molecular FormulaC26H25FN6O3S
Molecular Weight520.59 g/mol
Exact Mass520.17
IUPAC Name4-N-(4-fluorophenyl)-2-N-[4-(3-pyridin-4-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine
SMILESO=S(=O)(c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1)N1CCCC(Oc2ccncc2)C1
InChIInChI=1S/C26H25FN6O3S/c27-19-3-5-20(6-4-19)30-25-13-16-29-26(32-25)31-21-7-9-24(10-8-21)37(34,35)33-17-1-2-23(18-33)36-22-11-14-28-15-12-22/h3-16,23H,1-2,17-18H2,(H2,29,30,31,32)
InChIKeyJGHNKTSUNLPXMR-UHFFFAOYSA-N
XLogP4.73
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluorophenyl)-2-N-[4-(3-pyridin-4-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-fluorophenyl)-2-N-[4-(3-pyridin-4-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine (CID 59274919) is 4-N-(4-fluorophenyl)-2-N-[4-(3-pyridin-4-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-fluorophenyl)-2-N-[4-(3-pyridin-4-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-fluorophenyl)-2-N-[4-(3-pyridin-4-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine is O=S(=O)(c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1)N1CCCC(Oc2ccncc2)C1.
What is the InChIKey of 4-N-(4-fluorophenyl)-2-N-[4-(3-pyridin-4-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine?
The InChIKey is JGHNKTSUNLPXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3S/c27-19-3-5-20(6-4-19)30-25-13-16-29-26(32-25)31-21-7-9-24(10-8-21)37(34,35)33-17-1-2-23(18-33)36-22-11-14-28-15-12-22/h3-16,23H,1-2,17-18H2,(H2,29,30,31,32).
What are the key properties of 4-N-(4-fluorophenyl)-2-N-[4-(3-pyridin-4-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine?
4-N-(4-fluorophenyl)-2-N-[4-(3-pyridin-4-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine has a molecular weight of 520.59 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluorophenyl)-2-N-[4-(3-pyridin-4-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59274919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).