5-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine

C21H23FN6OS — CID 118515315

IUPAC5-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine
SMILESCN1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C21H23FN6OS/c1-27-8-10-28(11-9-27)21-25-13-18(30-17-6-7-19(23)24-12-17)20(26-21)29-14-15-2-4-16(22)5-3-15/h2-7,12-13H,8-11,14H2,1H3,(H2,23,24)
InChIKeyLWPRDKXAKRGMCO-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.07
Rot. Bonds6

About 5-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine

5-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine (PubChem CID 118515315) has the molecular formula C21H23FN6OS and a molecular weight of 426.52 g/mol. Its IUPAC name is 5-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine.

Molecular Properties

Compound Name5-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine
PubChem CID118515315
Molecular FormulaC21H23FN6OS
Molecular Weight426.52 g/mol
Exact Mass426.16
IUPAC Name5-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine
SMILESCN1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C21H23FN6OS/c1-27-8-10-28(11-9-27)21-25-13-18(30-17-6-7-19(23)24-12-17)20(26-21)29-14-15-2-4-16(22)5-3-15/h2-7,12-13H,8-11,14H2,1H3,(H2,23,24)
InChIKeyLWPRDKXAKRGMCO-UHFFFAOYSA-N
XLogP3.07
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine?
The IUPAC name of 5-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine (CID 118515315) is 5-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine.
What is the SMILES notation for 5-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine?
The canonical SMILES for 5-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine is CN1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3ccc(F)cc3)n2)CC1.
What is the InChIKey of 5-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine?
The InChIKey is LWPRDKXAKRGMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6OS/c1-27-8-10-28(11-9-27)21-25-13-18(30-17-6-7-19(23)24-12-17)20(26-21)29-14-15-2-4-16(22)5-3-15/h2-7,12-13H,8-11,14H2,1H3,(H2,23,24).
What are the key properties of 5-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine?
5-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine has a molecular weight of 426.52 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine is sourced from PubChem (CID 118515315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).