2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzonitrile

C23H22FN5OS — CID 118515279

IUPAC2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzonitrile
SMILESCN1CCN(c2ncc(Sc3ccc(C#N)c(F)c3)c(OCc3ccccc3)n2)CC1
InChIInChI=1S/C23H22FN5OS/c1-28-9-11-29(12-10-28)23-26-15-21(31-19-8-7-18(14-25)20(24)13-19)22(27-23)30-16-17-5-3-2-4-6-17/h2-8,13,15H,9-12,16H2,1H3
InChIKeyKCLCCLHCYNQSKF-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.97
Rot. Bonds6

About 2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzonitrile

2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 118515279) has the molecular formula C23H22FN5OS and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID118515279
Molecular FormulaC23H22FN5OS
Molecular Weight435.53 g/mol
Exact Mass435.15
IUPAC Name2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzonitrile
SMILESCN1CCN(c2ncc(Sc3ccc(C#N)c(F)c3)c(OCc3ccccc3)n2)CC1
InChIInChI=1S/C23H22FN5OS/c1-28-9-11-29(12-10-28)23-26-15-21(31-19-8-7-18(14-25)20(24)13-19)22(27-23)30-16-17-5-3-2-4-6-17/h2-8,13,15H,9-12,16H2,1H3
InChIKeyKCLCCLHCYNQSKF-UHFFFAOYSA-N
XLogP3.97
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzonitrile (CID 118515279) is 2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzonitrile is CN1CCN(c2ncc(Sc3ccc(C#N)c(F)c3)c(OCc3ccccc3)n2)CC1.
What is the InChIKey of 2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is KCLCCLHCYNQSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5OS/c1-28-9-11-29(12-10-28)23-26-15-21(31-19-8-7-18(14-25)20(24)13-19)22(27-23)30-16-17-5-3-2-4-6-17/h2-8,13,15H,9-12,16H2,1H3.
What are the key properties of 2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzonitrile?
2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 435.53 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 118515279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).